From 54046154d3f97d1227b2bfc0f29d0e13ef5bde43 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 29 Oct 2024 10:12:51 -0700
Subject: [PATCH] Update docs

---
 docs/modules.html                             |   23 +-
 docs/pymatgen.alchemy.html                    |  122 +-
 ...ymatgen.analysis.chemenv.connectivity.html |  142 +-
 ...onments.coordination_geometries_files.html |   16 +-
 ...sis.chemenv.coordination_environments.html |  752 ++---
 docs/pymatgen.analysis.chemenv.html           |   16 +-
 docs/pymatgen.analysis.chemenv.utils.html     |  304 +-
 docs/pymatgen.analysis.diffraction.html       |   90 +-
 docs/pymatgen.analysis.elasticity.html        |  184 +-
 docs/pymatgen.analysis.ferroelectricity.html  |   54 +-
 docs/pymatgen.analysis.gb.html                |   16 +-
 docs/pymatgen.analysis.html                   | 1664 +++++------
 docs/pymatgen.analysis.interfaces.html        |   92 +-
 docs/pymatgen.analysis.magnetism.html         |  142 +-
 docs/pymatgen.analysis.solar.html             |   28 +-
 ...ymatgen.analysis.structure_prediction.html |   72 +-
 docs/pymatgen.analysis.topological.html       |   24 +-
 docs/pymatgen.analysis.xas.html               |   38 +-
 docs/pymatgen.apps.battery.html               |  238 +-
 docs/pymatgen.apps.borg.html                  |   64 +-
 docs/pymatgen.apps.html                       |   16 +-
 docs/pymatgen.cli.html                        |   72 +-
 docs/pymatgen.command_line.html               |  180 +-
 docs/pymatgen.core.html                       | 2496 +++++++++--------
 docs/pymatgen.electronic_structure.html       |  630 ++---
 docs/pymatgen.entries.html                    |  260 +-
 docs/pymatgen.ext.html                        |   92 +-
 docs/pymatgen.html                            |   28 +-
 docs/pymatgen.io.abinit.html                  |  714 ++---
 docs/pymatgen.io.aims.html                    |  344 +--
 docs/pymatgen.io.aims.sets.html               |  166 +-
 docs/pymatgen.io.cp2k.html                    |  602 ++--
 docs/pymatgen.io.exciting.html                |   38 +-
 docs/pymatgen.io.feff.html                    |  172 +-
 docs/pymatgen.io.html                         |  931 +++---
 docs/pymatgen.io.lammps.html                  |  206 +-
 docs/pymatgen.io.lobster.html                 |  362 +--
 docs/pymatgen.io.pwmat.html                   |  138 +-
 docs/pymatgen.io.qchem.html                   |  152 +-
 docs/pymatgen.io.vasp.html                    | 1306 +++++----
 docs/pymatgen.io.xtb.html                     |   24 +-
 docs/pymatgen.optimization.html               |   24 +-
 docs/pymatgen.phonon.html                     |  276 +-
 docs/pymatgen.symmetry.html                   |  306 +-
 docs/pymatgen.transformations.html            |  264 +-
 docs/pymatgen.util.html                       |  214 +-
 docs/pymatgen.util.testing.html               |   28 +-
 docs/pymatgen.vis.html                        |  108 +-
 pyproject.toml                                |    2 +-
 49 files changed, 7164 insertions(+), 7068 deletions(-)
diff --git a/docs/modules.html b/docs/modules.html
index aed9daea5af..d906d69b2fa 100644
--- a/docs/modules.html
+++ b/docs/modules.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="_static/css/custom.css" type="text/css" />
+  <title>pymatgen &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="_static/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="_static/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="_static/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgmodules.html"/>
   <!--[if lt IE 9]>
     <script src="_static/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="_static/jquery.js?v=5d32c60e"></script>
         <script src="_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="_static/documentation_options.js?v=13bb8ce4"></script>
+        <script src="_static/documentation_options.js?v=2b050b87"></script>
         <script src="_static/doctools.js?v=9bcbadda"></script>
         <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
@@ -36,7 +38,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -4173,7 +4175,6 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Outcar"><code class="docutils literal notranslate"><span class="pre">Outcar</span></code></a></li>
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Procar"><code class="docutils literal notranslate"><span class="pre">Procar</span></code></a></li>
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.UnconvergedVASPWarning"><code class="docutils literal notranslate"><span class="pre">UnconvergedVASPWarning</span></code></a></li>
-<li class="toctree-l7"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir"><code class="docutils literal notranslate"><span class="pre">VaspDir</span></code></a></li>
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspParseError"><code class="docutils literal notranslate"><span class="pre">VaspParseError</span></code></a></li>
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun"><code class="docutils literal notranslate"><span class="pre">Vasprun</span></code></a></li>
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData"><code class="docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></li>
@@ -4367,6 +4368,12 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
 </ul>
 </li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.html#module-pymatgen.io.common">pymatgen.io.common module</a><ul>
+<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.PMGDir"><code class="docutils literal notranslate"><span class="pre">PMGDir</span></code></a><ul>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.PMGDir.FILE_MAPPINGS"><code class="docutils literal notranslate"><span class="pre">PMGDir.FILE_MAPPINGS</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.PMGDir.get_files_by_name"><code class="docutils literal notranslate"><span class="pre">PMGDir.get_files_by_name()</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.PMGDir.reset"><code class="docutils literal notranslate"><span class="pre">PMGDir.reset()</span></code></a></li>
+</ul>
+</li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.VolumetricData"><code class="docutils literal notranslate"><span class="pre">VolumetricData</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.VolumetricData.structure"><code class="docutils literal notranslate"><span class="pre">VolumetricData.structure</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.VolumetricData.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">VolumetricData.is_spin_polarized</span></code></a></li>
diff --git a/docs/pymatgen.alchemy.html b/docs/pymatgen.alchemy.html
index e5fc94d9b36..d7f57aafa00 100644
--- a/docs/pymatgen.alchemy.html
+++ b/docs/pymatgen.alchemy.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.alchemy package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.alchemy package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.alchemy.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -173,13 +175,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines filters for Transmuter object.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.AbstractStructureFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractStructureFilter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L21-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractStructureFilter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L21-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Structures that return True when passed to the test() method are retained during
 transmutation. Those that return False are removed.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.AbstractStructureFilter.test">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L26-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.AbstractStructureFilter.test" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L26-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.AbstractStructureFilter.test" title="Link to this definition"></a></dt>
 <dd><p>Structures that return true are kept in the Transmuter object during filtering.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -198,7 +200,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ChargeBalanceFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargeBalanceFilter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L276-L288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ChargeBalanceFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargeBalanceFilter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L276-L288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ChargeBalanceFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>This filter removes structures that are not charge balanced from the
 transmuter. This only works if the structure is oxidation state
@@ -207,7 +209,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>No args required.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ChargeBalanceFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L286-L288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ChargeBalanceFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L286-L288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ChargeBalanceFilter.test" title="Link to this definition"></a></dt>
 <dd><p>True if structure is neutral.</p>
 </dd></dl>
 
@@ -215,7 +217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ContainsSpecieFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ContainsSpecieFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict_compare</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">AND</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L38-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ContainsSpecieFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict_compare</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">AND</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L38-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>Filter for structures containing certain elements or species.
 By default compares by atomic number.</p>
@@ -233,13 +235,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ContainsSpecieFilter.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L90-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L90-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ContainsSpecieFilter.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L103-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L103-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -252,7 +254,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ContainsSpecieFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L58-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L58-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.test" title="Link to this definition"></a></dt>
 <dd><p>True if structure does not contain specified species.</p>
 </dd></dl>
 
@@ -260,7 +262,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.RemoveDuplicatesFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveDuplicatesFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_matcher</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.structure_matcher.StructureMatcher" title="pymatgen.analysis.structure_matcher.StructureMatcher"><span class="pre">StructureMatcher</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L164-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveDuplicatesFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveDuplicatesFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_matcher</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.structure_matcher.StructureMatcher" title="pymatgen.analysis.structure_matcher.StructureMatcher"><span class="pre">StructureMatcher</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L164-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveDuplicatesFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>This filter removes exact duplicate structures from the transmuter.</p>
 <p>Remove duplicate structures based on the structure matcher
@@ -278,7 +280,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.RemoveDuplicatesFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L191-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveDuplicatesFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L191-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveDuplicatesFilter.test" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input structure to test.</p>
@@ -296,7 +298,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.RemoveExistingFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveExistingFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">existing_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_matcher</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.structure_matcher.StructureMatcher" title="pymatgen.analysis.structure_matcher.StructureMatcher"><span class="pre">StructureMatcher</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L218-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveExistingFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">existing_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_matcher</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.structure_matcher.StructureMatcher" title="pymatgen.analysis.structure_matcher.StructureMatcher"><span class="pre">StructureMatcher</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L218-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>This filter removes structures existing in a given list from the transmuter.</p>
 <p>Remove existing structures based on the structure matcher
@@ -315,13 +317,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.RemoveExistingFilter.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L267-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L267-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.RemoveExistingFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L246-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L246-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter.test" title="Link to this definition"></a></dt>
 <dd><p>True if structure is not in existing list.</p>
 </dd></dl>
 
@@ -329,7 +331,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpecieProximityFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpecieProximityFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_and_min_dist_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L115-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpecieProximityFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_and_min_dist_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L115-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>This filter removes structures that have certain species that are too close together.</p>
 <dl class="field-list simple">
@@ -344,13 +346,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpecieProximityFilter.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L144-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L144-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpecieProximityFilter.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L152-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L152-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -363,7 +365,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpecieProximityFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L130-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L130-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.test" title="Link to this definition"></a></dt>
 <dd><p>True if structure does not contain species within specified distances.</p>
 </dd></dl>
 
@@ -371,7 +373,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpeciesMaxDistFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesMaxDistFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L291-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpeciesMaxDistFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesMaxDistFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L291-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpeciesMaxDistFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>This filter removes structures that do have two particular species that are
 not nearest neighbors by a predefined max_dist. For instance, if you are
@@ -391,7 +393,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpeciesMaxDistFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/filters.py#L312-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpeciesMaxDistFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/filters.py#L312-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpeciesMaxDistFilter.test" title="Link to this definition"></a></dt>
 <dd><p>True if structure contains the two species but their distance is greater than max_dist.</p>
 </dd></dl>
 
@@ -405,7 +407,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 series of transformations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">history</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L32-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">history</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L32-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Container for new structures that include history of transformations.</p>
 <p>Each transformed structure is made up of a sequence of structures with
@@ -423,7 +425,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.append_filter">
-<span class="sig-name descname"><span class="pre">append_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><span class="pre">AbstractStructureFilter</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L159-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.append_filter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><span class="pre">AbstractStructureFilter</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L159-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.append_filter" title="Link to this definition"></a></dt>
 <dd><p>Add a filter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -435,7 +437,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.append_transformation">
-<span class="sig-name descname"><span class="pre">append_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_alternatives</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_redo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L102-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.append_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_alternatives</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_redo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L102-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.append_transformation" title="Link to this definition"></a></dt>
 <dd><p>Append a transformation to the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -457,13 +459,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L338-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L338-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dict representation of the TransformedStructure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.extend_transformations">
-<span class="sig-name descname"><span class="pre">extend_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_alternatives</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L170-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.extend_transformations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_alternatives</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L170-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.extend_transformations" title="Link to this definition"></a></dt>
 <dd><p>Extend a sequence of transformations to the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -480,7 +482,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.from_cif_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L265-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_cif_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L265-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_cif_str" title="Link to this definition"></a></dt>
 <dd><p>Generate TransformedStructure from a CIF string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -508,13 +510,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L348-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L348-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a TransformedStructure from a dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.from_poscar_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_poscar_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L311-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_poscar_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_poscar_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L311-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_poscar_str" title="Link to this definition"></a></dt>
 <dd><p>Generate TransformedStructure from a poscar string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -529,7 +531,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.from_snl">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_snl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">snl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L379-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_snl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_snl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">snl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L379-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_snl" title="Link to this definition"></a></dt>
 <dd><p>Create TransformedStructure from SNL.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -543,7 +545,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.get_vasp_input">
-<span class="sig-name descname"><span class="pre">get_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasp_input_set:</span> <span class="pre">type[VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L187-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.get_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasp_input_set:</span> <span class="pre">type[VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L187-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.get_vasp_input" title="Link to this definition"></a></dt>
 <dd><p>Get VASP input as a dict of VASP objects.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -558,7 +560,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.redo_next_change">
-<span class="sig-name descname"><span class="pre">redo_next_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L82-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.redo_next_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">redo_next_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L82-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.redo_next_change" title="Link to this definition"></a></dt>
 <dd><p>Redo the last undone change in the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -569,7 +571,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.set_parameter">
-<span class="sig-name descname"><span class="pre">set_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L234-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.set_parameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L234-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.set_parameter" title="Link to this definition"></a></dt>
 <dd><p>Set a parameter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -586,14 +588,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.structures">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/alchemy/materials.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/alchemy/materials.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.structures" title="Link to this definition"></a></dt>
 <dd><p>Copy of all structures in the TransformedStructure. A
 structure is stored after every single transformation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.to_snl">
-<span class="sig-name descname"><span class="pre">to_snl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">authors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L354-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.to_snl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_snl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">authors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L354-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.to_snl" title="Link to this definition"></a></dt>
 <dd><p>Generate a StructureNL from TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -613,7 +615,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.undo_last_change">
-<span class="sig-name descname"><span class="pre">undo_last_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L65-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.undo_last_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">undo_last_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L65-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.undo_last_change" title="Link to this definition"></a></dt>
 <dd><p>Undo the last change in the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -624,7 +626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.was_modified">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">was_modified</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/alchemy/materials.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.was_modified" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">was_modified</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/alchemy/materials.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.was_modified" title="Link to this definition"></a></dt>
 <dd><p>Boolean describing whether the last transformation on the structure
 made any alterations to it one example of when this would return false
 is in the case of performing a substitution transformation on the
@@ -633,7 +635,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.write_vasp_input">
-<span class="sig-name descname"><span class="pre">write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasp_input_set:</span> <span class="pre">type[~pymatgen.io.vasp.sets.VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_dir:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">create_directory:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/materials.py#L199-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.write_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasp_input_set:</span> <span class="pre">type[~pymatgen.io.vasp.sets.VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_dir:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">create_directory:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/materials.py#L199-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.write_vasp_input" title="Link to this definition"></a></dt>
 <dd><p>Write VASP input to an output_dir.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -662,7 +664,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 entire directory of vasp input files for running.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.CifTransmuter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L230-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L230-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><code class="xref py py-class docutils literal notranslate"><span class="pre">StandardTransmuter</span></code></a></p>
 <p>Generate a Transmuter from a CIF string, possibly containing multiple structures.</p>
 <p>Generate a Transmuter from a CIF string, possibly
@@ -683,7 +685,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.CifTransmuter.from_filenames">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L262-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter.from_filenames" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L262-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter.from_filenames" title="Link to this definition"></a></dt>
 <dd><p>Generate a TransformedStructureCollection from a cif, possibly
 containing multiple structures.</p>
 <dl class="field-list simple">
@@ -703,7 +705,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.PoscarTransmuter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PoscarTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L286-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PoscarTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L286-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><code class="xref py py-class docutils literal notranslate"><span class="pre">StandardTransmuter</span></code></a></p>
 <p>Generate a transmuter from a sequence of POSCARs.</p>
 <dl class="field-list simple">
@@ -719,7 +721,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.PoscarTransmuter.from_filenames">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><span class="pre">StandardTransmuter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L301-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter.from_filenames" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><span class="pre">StandardTransmuter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L301-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter.from_filenames" title="Link to this definition"></a></dt>
 <dd><p>Convenient constructor to generates a POSCAR transmuter from a list of
 POSCAR filenames.</p>
 <dl class="field-list simple">
@@ -738,13 +740,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StandardTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformed_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L35-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StandardTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformed_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L35-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>An example of a Transmuter object, which performs a sequence of
 transformations on many structures to generate TransformedStructures.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.transformed_structures">
-<span class="sig-name descname"><span class="pre">transformed_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/alchemy/transmuters.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.transformed_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transformed_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/alchemy/transmuters.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.transformed_structures" title="Link to this definition"></a></dt>
 <dd><p>All transformed structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -774,7 +776,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.add_tags">
-<span class="sig-name descname"><span class="pre">add_tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tags</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L186-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.add_tags" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tags</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L186-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.add_tags" title="Link to this definition"></a></dt>
 <dd><p>Add tags for the structures generated by the transmuter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -786,7 +788,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.append_transformation">
-<span class="sig-name descname"><span class="pre">append_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_redo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L105-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.append_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_redo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L105-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.append_transformation" title="Link to this definition"></a></dt>
 <dd><p>Append a transformation to all TransformedStructures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -816,7 +818,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.append_transformed_structures">
-<span class="sig-name descname"><span class="pre">append_transformed_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trafo_structs_or_transmuter</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L195-L207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.append_transformed_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append_transformed_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trafo_structs_or_transmuter</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L195-L207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.append_transformed_structures" title="Link to this definition"></a></dt>
 <dd><p>Overloaded to accept either a list of transformed structures
 or transmuter, it which case it appends the second transmuter’s structures.</p>
 <dl class="field-list simple">
@@ -828,7 +830,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.apply_filter">
-<span class="sig-name descname"><span class="pre">apply_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><span class="pre">AbstractStructureFilter</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L150-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.apply_filter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><span class="pre">AbstractStructureFilter</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L150-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.apply_filter" title="Link to this definition"></a></dt>
 <dd><p>Apply a structure_filter to the list of TransformedStructures
 in the transmuter.</p>
 <dl class="field-list simple">
@@ -840,7 +842,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.extend_transformations">
-<span class="sig-name descname"><span class="pre">extend_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L141-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.extend_transformations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L141-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.extend_transformations" title="Link to this definition"></a></dt>
 <dd><p>Extend a sequence of transformations to the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -851,7 +853,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.from_structures">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L209-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.from_structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L209-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.from_structures" title="Link to this definition"></a></dt>
 <dd><p>Alternative constructor from structures rather than
 TransformedStructures.</p>
 <dl class="field-list simple">
@@ -874,7 +876,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.redo_next_change">
-<span class="sig-name descname"><span class="pre">redo_next_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L96-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.redo_next_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">redo_next_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L96-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.redo_next_change" title="Link to this definition"></a></dt>
 <dd><p>Redo the last undone transformation in the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -885,7 +887,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.set_parameter">
-<span class="sig-name descname"><span class="pre">set_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L175-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.set_parameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L175-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.set_parameter" title="Link to this definition"></a></dt>
 <dd><p>Add parameters to the transmuter. Additional parameters are stored in
 the as_dict() output.</p>
 <dl class="field-list simple">
@@ -900,7 +902,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.undo_last_change">
-<span class="sig-name descname"><span class="pre">undo_last_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L87-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.undo_last_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">undo_last_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L87-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.undo_last_change" title="Link to this definition"></a></dt>
 <dd><p>Undo the last transformation in the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -911,7 +913,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.write_vasp_input">
-<span class="sig-name descname"><span class="pre">write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L166-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.write_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L166-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.write_vasp_input" title="Link to this definition"></a></dt>
 <dd><p>Batch write vasp input for a sequence of transformed structures to
 output_dir, following the format output_dir/{formula}_{number}.</p>
 <dl class="field-list simple">
@@ -925,7 +927,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.batch_write_vasp_input">
-<span class="sig-name descname"><span class="pre">batch_write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">transformed_structures:</span> <span class="pre">Sequence[TransformedStructure],</span> <span class="pre">vasp_input_set:</span> <span class="pre">type[VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">create_directory:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable[[TransformedStructure],</span> <span class="pre">str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../alchemy/transmuters.py#L320-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.batch_write_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">batch_write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">transformed_structures:</span> <span class="pre">Sequence[TransformedStructure],</span> <span class="pre">vasp_input_set:</span> <span class="pre">type[VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">create_directory:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable[[TransformedStructure],</span> <span class="pre">str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../alchemy/transmuters.py#L320-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.batch_write_vasp_input" title="Link to this definition"></a></dt>
 <dd><p>Batch write vasp input for a sequence of transformed structures to
 output_dir, following the format output_dir/{group}/{formula}_{number}.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.analysis.chemenv.connectivity.html b/docs/pymatgen.analysis.chemenv.connectivity.html
index 35c53c53357..c815569d06a 100644
--- a/docs/pymatgen.analysis.chemenv.connectivity.html
+++ b/docs/pymatgen.analysis.chemenv.connectivity.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.chemenv.connectivity package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.chemenv.connectivity package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
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   <!--[if lt IE 9]>
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@@ -15,7 +17,7 @@
   
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         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -173,7 +175,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Connected components.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectedComponent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">links</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">environments_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">links_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L201-L906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectedComponent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">links</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">environments_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">links_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L201-L906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Describe the connected components in a structure in terms of coordination environments.</p>
 <p>Constructor for the ConnectedComponent object.</p>
@@ -190,7 +192,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L816-L841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L816-L841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the ConnectedComponent object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -204,7 +206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity">
-<span class="sig-name descname"><span class="pre">compute_periodicity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all_simple_paths'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L377-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_periodicity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all_simple_paths'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L377-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>algorithm</strong> (<em>str</em>) – Algorithm to use to compute the periodicity vectors. Can be
@@ -215,19 +217,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_all_simple_paths_algorithm">
-<span class="sig-name descname"><span class="pre">compute_periodicity_all_simple_paths_algorithm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L391-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_all_simple_paths_algorithm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_periodicity_all_simple_paths_algorithm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L391-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_all_simple_paths_algorithm" title="Link to this definition"></a></dt>
 <dd><p>Get the periodicity vectors of the connected component.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_cycle_basis">
-<span class="sig-name descname"><span class="pre">compute_periodicity_cycle_basis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L476-L516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_cycle_basis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_periodicity_cycle_basis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L476-L516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_cycle_basis" title="Link to this definition"></a></dt>
 <dd><p>Compute periodicity vectors of the connected component.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence">
-<span class="sig-name descname"><span class="pre">coordination_sequence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source_node</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'number'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L267-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_sequence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source_node</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'number'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L267-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination sequence for a given node.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -277,7 +279,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.description">
-<span class="sig-name descname"><span class="pre">description</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L884-L906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">description</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L884-L906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.description" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>full</strong> (<em>bool</em>) – Whether to return a short or full description.</p>
@@ -293,7 +295,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.elastic_centered_graph">
-<span class="sig-name descname"><span class="pre">elastic_centered_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start_node</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L644-L757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.elastic_centered_graph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elastic_centered_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start_node</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L644-L757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.elastic_centered_graph" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>start_node</strong> (<em>Node</em><em>, </em><em>optional</em>) – Node to start the elastic centering from.
@@ -310,7 +312,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L843-L869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L843-L869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the ConnectedComponent object from a dict representation of the
 ConnectedComponent object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -328,7 +330,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">g</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L871-L882"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">g</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L871-L882"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_graph" title="Link to this definition"></a></dt>
 <dd><p>Constructor for the ConnectedComponent object from a graph of the connected component.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -345,44 +347,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.graph">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">graph</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">graph</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.graph" title="Link to this definition"></a></dt>
 <dd><p>The Networkx MultiGraph object of this connected component with environment as nodes and links
 between these nodes as edges with information about the image cell difference if any.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_0d">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_0d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_0d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_0d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_0d" title="Link to this definition"></a></dt>
 <dd><p>Whether this connected component is 0-dimensional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_1d">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_1d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_1d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_1d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_1d" title="Link to this definition"></a></dt>
 <dd><p>Whether this connected component is 1-dimensional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_2d">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_2d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_2d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_2d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_2d" title="Link to this definition"></a></dt>
 <dd><p>Whether this connected component is 2-dimensional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_3d">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_3d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_3d" title="Link to this definition"></a></dt>
 <dd><p>Whether this connected component is 3-dimensional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_periodic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_periodic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_periodic" title="Link to this definition"></a></dt>
 <dd><p>Whether this connected component is periodic.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.make_supergraph">
-<span class="sig-name descname"><span class="pre">make_supergraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L518-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.make_supergraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_supergraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L518-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.make_supergraph" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>multiplicity</strong> (<em>int</em>) – Multiplicity of the super graph.</p>
@@ -398,19 +400,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">periodicity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">periodicity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity" title="Link to this definition"></a></dt>
 <dd><p>Periodicity of this connected component.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity_vectors">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">periodicity_vectors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity_vectors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">periodicity_vectors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity_vectors" title="Link to this definition"></a></dt>
 <dd><p>Periodicity vectors of this connected component.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.show_graph">
-<span class="sig-name descname"><span class="pre">show_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MultiGraph</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">save_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">drawing_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'internal'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L528-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.show_graph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MultiGraph</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">save_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">drawing_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'internal'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L528-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.show_graph" title="Link to this definition"></a></dt>
 <dd><p>Displays the graph using the specified drawing type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -428,7 +430,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.draw_network">
-<span class="sig-name descname"><span class="pre">draw_network</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">env_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodicity_vectors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L26-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.draw_network" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">draw_network</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">env_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodicity_vectors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L26-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.draw_network" title="Link to this definition"></a></dt>
 <dd><p>Draw network of environments in a matplotlib figure axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -445,7 +447,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.make_supergraph">
-<span class="sig-name descname"><span class="pre">make_supergraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodicity_vectors</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L128-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.make_supergraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_supergraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodicity_vectors</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L128-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.make_supergraph" title="Link to this definition"></a></dt>
 <dd><p>Make super graph from a graph of environments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -470,7 +472,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module implementing connectivity finding.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectivityFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiple_environments_choice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L20-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectivityFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiple_environments_choice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L20-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Main class used to find the structure connectivity of a structure.</p>
 <p>Constructor for the ConnectivityFinder.</p>
@@ -485,7 +487,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.get_structure_connectivity">
-<span class="sig-name descname"><span class="pre">get_structure_connectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">light_structure_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L34-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.get_structure_connectivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_connectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">light_structure_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L34-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.get_structure_connectivity" title="Link to this definition"></a></dt>
 <dd><p>Get the structure connectivity from the coordination environments provided
 as an input.</p>
 <dl class="field-list simple">
@@ -504,7 +506,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.setup_parameters">
-<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiple_environments_choice</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L69-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.setup_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiple_environments_choice</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L69-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.setup_parameters" title="Link to this definition"></a></dt>
 <dd><p>Setup of the parameters for the connectivity finder.</p>
 </dd></dl>
 
@@ -516,7 +518,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Environment nodes module.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractEnvironmentNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L10-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractEnvironmentNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L10-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Abstract class used to define an environment as a node in a graph.</p>
 <p>Constructor for the AbstractEnvironmentNode object.</p>
@@ -531,104 +533,104 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ATOM">
-<span class="sig-name descname"><span class="pre">ATOM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ATOM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ATOM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ATOM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.CE_NNBCES_NBCES_LIGANDS">
-<span class="sig-name descname"><span class="pre">CE_NNBCES_NBCES_LIGANDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.CE_NNBCES_NBCES_LIGANDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CE_NNBCES_NBCES_LIGANDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.CE_NNBCES_NBCES_LIGANDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.COORDINATION_ENVIRONMENT">
-<span class="sig-name descname"><span class="pre">COORDINATION_ENVIRONMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.COORDINATION_ENVIRONMENT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">COORDINATION_ENVIRONMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.COORDINATION_ENVIRONMENT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.DEFAULT_EXTENSIONS">
-<span class="sig-name descname"><span class="pre">DEFAULT_EXTENSIONS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(6,</span> <span class="pre">0)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.DEFAULT_EXTENSIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_EXTENSIONS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(6,</span> <span class="pre">0)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.DEFAULT_EXTENSIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.LIGANDS_ARRANGEMENT">
-<span class="sig-name descname"><span class="pre">LIGANDS_ARRANGEMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.LIGANDS_ARRANGEMENT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LIGANDS_ARRANGEMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.LIGANDS_ARRANGEMENT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_CES">
-<span class="sig-name descname"><span class="pre">NEIGHBORING_CES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_CES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NEIGHBORING_CES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_CES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_COORDINATION_ENVIRONMENTS">
-<span class="sig-name descname"><span class="pre">NEIGHBORING_COORDINATION_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_COORDINATION_ENVIRONMENTS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NEIGHBORING_COORDINATION_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_COORDINATION_ENVIRONMENTS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORS_LIGANDS_ARRANGEMENT">
-<span class="sig-name descname"><span class="pre">NEIGHBORS_LIGANDS_ARRANGEMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORS_LIGANDS_ARRANGEMENT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NEIGHBORS_LIGANDS_ARRANGEMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORS_LIGANDS_ARRANGEMENT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE">
-<span class="sig-name descname"><span class="pre">NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT">
-<span class="sig-name descname"><span class="pre">NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_CES">
-<span class="sig-name descname"><span class="pre">NUMBER_OF_NEIGHBORING_CES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_CES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NUMBER_OF_NEIGHBORING_CES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_CES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS">
-<span class="sig-name descname"><span class="pre">NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.atom_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.atom_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.atom_symbol" title="Link to this definition"></a></dt>
 <dd><p>Symbol of the atom on the central site.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce" title="Link to this definition"></a></dt>
 <dd><p>Coordination environment of this node.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce_symbol" title="Link to this definition"></a></dt>
 <dd><p>Coordination environment of this node.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.coordination_environment">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_environment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.coordination_environment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_environment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Coordination environment of this node.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.everything_equal">
-<span class="sig-name descname"><span class="pre">everything_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L62-L66"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.everything_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">everything_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L62-L66"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.everything_equal" title="Link to this definition"></a></dt>
 <dd><p>Check equality with respect to another AbstractEnvironmentNode using the index of the central site
 as well as the central site itself.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.isite">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isite</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.isite" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isite</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.isite" title="Link to this definition"></a></dt>
 <dd><p>Index of the central site.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.mp_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mp_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.mp_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mp_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.mp_symbol" title="Link to this definition"></a></dt>
 <dd><p>Coordination environment of this node.</p>
 </dd></dl>
 
@@ -636,7 +638,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnvironmentNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L99-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnvironmentNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L99-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode" title="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractEnvironmentNode</span></code></a></p>
 <p>Define an environment as a node in a graph.</p>
 <p>Constructor for the EnvironmentNode object.</p>
@@ -652,13 +654,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.coordination_environment">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_environment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.coordination_environment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_environment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Coordination environment of this node.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.everything_equal">
-<span class="sig-name descname"><span class="pre">everything_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L120-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.everything_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">everything_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L120-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.everything_equal" title="Link to this definition"></a></dt>
 <dd><p>Compare with another environment node.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -674,7 +676,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.get_environment_node">
-<span class="sig-name descname"><span class="pre">get_environment_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L159-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.get_environment_node" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_environment_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L159-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.get_environment_node" title="Link to this definition"></a></dt>
 <dd><p>Get the EnvironmentNode class or subclass for the given site and symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -696,7 +698,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Structure connectivity class.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureConnectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">light_structure_environment</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">connectivity_graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">environment_subgraphs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L43-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureConnectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">light_structure_environment</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">connectivity_graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">environment_subgraphs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L43-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Main class containing the connectivity of a structure.</p>
 <p>Constructor for the StructureConnectivity object.</p>
@@ -717,7 +719,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_bonds">
-<span class="sig-name descname"><span class="pre">add_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_neighbors_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L98-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_neighbors_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L98-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_bonds" title="Link to this definition"></a></dt>
 <dd><p>Add the bonds for a given site index to the structure connectivity graph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -731,19 +733,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_sites">
-<span class="sig-name descname"><span class="pre">add_sites</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L94-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_sites</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L94-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_sites" title="Link to this definition"></a></dt>
 <dd><p>Add the sites in the structure connectivity graph.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L291-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L291-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Convert to MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.environment_subgraph">
-<span class="sig-name descname"><span class="pre">environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L76-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.environment_subgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L76-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.environment_subgraph" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -762,7 +764,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L304-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L304-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>)</p>
@@ -775,33 +777,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.get_connected_components">
-<span class="sig-name descname"><span class="pre">get_connected_components</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L256-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.get_connected_components" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_connected_components</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L256-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.get_connected_components" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.print_links">
-<span class="sig-name descname"><span class="pre">print_links</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L273-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.print_links" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_links</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L273-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.print_links" title="Link to this definition"></a></dt>
 <dd><p>Print all links in the graph.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environment_subgraph">
-<span class="sig-name descname"><span class="pre">setup_atom_environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_environment</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L264-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environment_subgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_atom_environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_environment</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L264-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environment_subgraph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environments_subgraph">
-<span class="sig-name descname"><span class="pre">setup_atom_environments_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L270-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environments_subgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_atom_environments_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L270-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environments_subgraph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_connectivity_description">
-<span class="sig-name descname"><span class="pre">setup_connectivity_description</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L253-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_connectivity_description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_connectivity_description</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L253-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_connectivity_description" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environment_subgraph">
-<span class="sig-name descname"><span class="pre">setup_environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L145-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environment_subgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L145-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environment_subgraph" title="Link to this definition"></a></dt>
 <dd><p>Set up the graph for predefined environments and optionally atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -815,14 +817,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environments_subgraph">
-<span class="sig-name descname"><span class="pre">setup_environments_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L267-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environments_subgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_environments_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L267-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environments_subgraph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.get_delta_image">
-<span class="sig-name descname"><span class="pre">get_delta_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L29-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.get_delta_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_delta_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L29-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.get_delta_image" title="Link to this definition"></a></dt>
 <dd><p>Helper method to get the delta image between one environment and another
 from the ligand’s delta images.</p>
 </dd></dl>
diff --git a/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html b/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html
index 147a2ef41fe..79201a77f00 100644
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+++ b/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
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 <div role="search">
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diff --git a/docs/pymatgen.analysis.chemenv.coordination_environments.html b/docs/pymatgen.analysis.chemenv.coordination_environments.html
index 6acf1008e3c..0e6fa1dc176 100644
--- a/docs/pymatgen.analysis.chemenv.coordination_environments.html
+++ b/docs/pymatgen.analysis.chemenv.coordination_environments.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.chemenv.coordination_environments package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.chemenv.coordination_environments package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
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   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -555,7 +557,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 fraction. The choice of the strategy depends on the purpose of the user.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L195-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L195-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Base class to define a Chemenv strategy for the neighbors and coordination environment
 to be applied to a StructureEnvironments object.</p>
@@ -568,32 +570,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.AC">
-<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.AC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.AC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.DEFAULT_SYMMETRY_MEASURE_TYPE">
-<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_INFO_FIELDS">
-<span class="sig-name descname"><span class="pre">STRATEGY_INFO_FIELDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">[]</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_INFO_FIELDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_INFO_FIELDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">[]</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_INFO_FIELDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_OPTIONS">
-<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.as_dict">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L481-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L481-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the SimplestChemenvStrategy object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -604,7 +606,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.equivalent_site_index_and_transform">
-<span class="sig-name descname"><span class="pre">equivalent_site_index_and_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">psite</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L247-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.equivalent_site_index_and_transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">equivalent_site_index_and_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">psite</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L247-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.equivalent_site_index_and_transform" title="Link to this definition"></a></dt>
 <dd><p>Get the equivalent site and corresponding symmetry+translation transformations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -618,7 +620,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L491-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L491-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the SimpleAbundanceChemenvStrategy object from a dict representation of the
 SimpleAbundanceChemenvStrategy object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -633,7 +635,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_ce_fractions_and_neighbors">
-<span class="sig-name descname"><span class="pre">get_site_ce_fractions_and_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">full_ce_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L405-L440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_ce_fractions_and_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_ce_fractions_and_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">full_ce_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L405-L440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_ce_fractions_and_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Applies the strategy to the structure_environments object in order to get coordination environments, their
 fraction, csm, geometry_info, and neighbors.</p>
 <dl class="field-list simple">
@@ -649,7 +651,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environment">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L349-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L349-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Applies the strategy to the structure_environments object in order to define the coordination environment of
 a given site.</p>
 <dl class="field-list simple">
@@ -665,7 +667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L364-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L364-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Applies the strategy to the structure_environments object in order to define the coordination environment of
 a given site.</p>
 <dl class="field-list simple">
@@ -681,7 +683,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments_fractions">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L379-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L379-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
 <dd><p>Applies the strategy to the structure_environments object in order to define the coordination environment of
 a given site.</p>
 <dl class="field-list simple">
@@ -697,7 +699,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_neighbors">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L328-L342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L328-L342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Applies the strategy to the structure_environments object in order to get the neighbors of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -716,13 +718,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.prepare_symmetries">
-<span class="sig-name descname"><span class="pre">prepare_symmetries</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L239-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.prepare_symmetries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prepare_symmetries</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L239-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.prepare_symmetries" title="Link to this definition"></a></dt>
 <dd><p>Prepare the symmetries for the structure contained in the structure environments.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_option">
-<span class="sig-name descname"><span class="pre">set_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option_name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option_value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L442-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option_name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option_value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L442-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_option" title="Link to this definition"></a></dt>
 <dd><p>Set up a given option for this strategy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -736,7 +738,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_structure_environments">
-<span class="sig-name descname"><span class="pre">set_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L228-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_structure_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L228-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_structure_environments" title="Link to this definition"></a></dt>
 <dd><p>Set the structure environments to this strategy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -747,7 +749,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.setup_options">
-<span class="sig-name descname"><span class="pre">setup_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_options_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L451-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.setup_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_options_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L451-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.setup_options" title="Link to this definition"></a></dt>
 <dd><p>Set up options for this strategy based on a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -758,13 +760,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.symmetry_measure_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_measure_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.symmetry_measure_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_measure_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.symmetry_measure_type" title="Link to this definition"></a></dt>
 <dd><p>Type of symmetry measure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>True if the strategy leads to a unique coordination environment.</p>
 </dd></dl>
 
@@ -772,29 +774,29 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdditionalConditionInt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integer</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L161-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdditionalConditionInt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integer</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L161-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">int</span></code>, <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption"><code class="xref py py-class docutils literal notranslate"><span class="pre">StrategyOption</span></code></a></p>
 <p>Integer representing an additional condition in a strategy.</p>
 <p>Special int representing additional conditions.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.allowed_values">
-<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&quot;Integer</span> <span class="pre">amongst</span> <span class="pre">:\n</span> <span class="pre">-</span> <span class="pre">0</span> <span class="pre">for</span> <span class="pre">'No</span> <span class="pre">additional</span> <span class="pre">condition'\n</span> <span class="pre">-</span> <span class="pre">1</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds'\n</span> <span class="pre">-</span> <span class="pre">2</span> <span class="pre">for</span> <span class="pre">'No</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)'\n</span> <span class="pre">-</span> <span class="pre">3</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds</span> <span class="pre">and</span> <span class="pre">no</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)'\n</span> <span class="pre">-</span> <span class="pre">4</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'\n&quot;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.allowed_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&quot;Integer</span> <span class="pre">amongst</span> <span class="pre">:\n</span> <span class="pre">-</span> <span class="pre">0</span> <span class="pre">for</span> <span class="pre">'No</span> <span class="pre">additional</span> <span class="pre">condition'\n</span> <span class="pre">-</span> <span class="pre">1</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds'\n</span> <span class="pre">-</span> <span class="pre">2</span> <span class="pre">for</span> <span class="pre">'No</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)'\n</span> <span class="pre">-</span> <span class="pre">3</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds</span> <span class="pre">and</span> <span class="pre">no</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)'\n</span> <span class="pre">-</span> <span class="pre">4</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'\n&quot;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.allowed_values" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L177-L183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L177-L183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.description">
-<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.description" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L185-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L185-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize additional condition from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -805,14 +807,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.integer">
-<span class="sig-name descname"><span class="pre">integer</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.integer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">integer</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.integer" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AngleCutoffFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L93-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AngleCutoffFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L93-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code>, <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption"><code class="xref py py-class docutils literal notranslate"><span class="pre">StrategyOption</span></code></a></p>
 <p>Angle cutoff in a strategy.</p>
 <p>Special float that should be between 0 and 1.</p>
@@ -823,18 +825,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.allowed_values">
-<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">0</span> <span class="pre">and</span> <span class="pre">1'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.allowed_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">0</span> <span class="pre">and</span> <span class="pre">1'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.allowed_values" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L109-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L109-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L117-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L117-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize angle cutoff from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -847,7 +849,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AngleNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1304-L1374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AngleNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1304-L1374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the angle.</p>
 <p>Initialize AngleNbSetWeight estimator.</p>
@@ -858,12 +860,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AngleWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AngleWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sum">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angle_sum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1335-L1345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angle_sum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1335-L1345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sum" title="Link to this definition"></a></dt>
 <dd><p>Sum of all angles in a neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -877,7 +879,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sumn">
-<span class="sig-name descname"><span class="pre">angle_sumn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1347-L1356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sumn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">angle_sumn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1347-L1356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sumn" title="Link to this definition"></a></dt>
 <dd><p>Sum of all angles to a given power in a neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -891,19 +893,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1363-L1369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1363-L1369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1371-L1374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1371-L1374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct AngleNbSetWeight from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1321-L1333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1321-L1333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -927,7 +929,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AnglePlateauNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">angle_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2428-L2489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AnglePlateauNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">angle_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2428-L2489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the angle.</p>
 <p>Initialize AnglePlateauNbSetWeight.</p>
@@ -941,18 +943,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AnglePlateauWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AnglePlateauWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2470-L2477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2470-L2477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2479-L2489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2479-L2489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -966,7 +968,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2453-L2465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2453-L2465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -990,7 +992,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CNBiasNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initialization_options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1998-L2129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CNBiasNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initialization_options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1998-L2129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on specific biases towards specific coordination numbers.</p>
 <p>Initialize CNBiasNbSetWeight.</p>
@@ -1004,18 +1006,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'CNBiasWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'CNBiasWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2033-L2040"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2033-L2040"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.explicit">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explicit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2097-L2110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.explicit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explicit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2097-L2110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.explicit" title="Link to this definition"></a></dt>
 <dd><p>Initialize weights explicitly for each coordination.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1029,7 +1031,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_description">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_description</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2112-L2129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_description" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_description</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2112-L2129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_description" title="Link to this definition"></a></dt>
 <dd><p>Initialize weights from description.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1043,7 +1045,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2042-L2055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2042-L2055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1057,7 +1059,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.geometrically_equidistant">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geometrically_equidistant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_cn1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_cn13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2077-L2095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.geometrically_equidistant" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geometrically_equidistant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_cn1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_cn13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2077-L2095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.geometrically_equidistant" title="Link to this definition"></a></dt>
 <dd><p>Initialize geometrically equidistant weights for each coordination.</p>
 <dl class="simple">
 <dt>Arge:</dt><dd><p>weight_cn1: Weight of coordination 1.
@@ -1073,7 +1075,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.linearly_equidistant">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">linearly_equidistant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_cn1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_cn13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2057-L2075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.linearly_equidistant" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">linearly_equidistant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_cn1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_cn13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2057-L2075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.linearly_equidistant" title="Link to this definition"></a></dt>
 <dd><p>Initialize linearly equidistant weights for each coordination.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1090,7 +1092,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2013-L2025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2013-L2025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1114,7 +1116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L127-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L127-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code>, <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption"><code class="xref py py-class docutils literal notranslate"><span class="pre">StrategyOption</span></code></a></p>
 <p>Real number representing a Continuous Symmetry Measure.</p>
 <p>Special float that should be between 0 and 100.</p>
@@ -1125,18 +1127,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.allowed_values">
-<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">0</span> <span class="pre">and</span> <span class="pre">100'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.allowed_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">0</span> <span class="pre">and</span> <span class="pre">100'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.allowed_values" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L143-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L143-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L151-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L151-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize CSM from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1149,7 +1151,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaCSMNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'smootherstep',</span> <span class="pre">'options':</span> <span class="pre">{'delta_csm_max':</span> <span class="pre">3.0,</span> <span class="pre">'delta_csm_min':</span> <span class="pre">0.5}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_cn_weight_estimators</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1757-L1995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaCSMNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'smootherstep',</span> <span class="pre">'options':</span> <span class="pre">{'delta_csm_max':</span> <span class="pre">3.0,</span> <span class="pre">'delta_csm_min':</span> <span class="pre">0.5}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_cn_weight_estimators</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1757-L1995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the differences of CSM.</p>
 <p>Initialize DeltaCSMNbSetWeight.</p>
@@ -1165,33 +1167,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_EFFECTIVE_CSM_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_EFFECTIVE_CSM_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE">
-<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_WEIGHT_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'smootherstep',</span> <span class="pre">'options':</span> <span class="pre">{'delta_csm_max':</span> <span class="pre">3.0,</span> <span class="pre">'delta_csm_min':</span> <span class="pre">0.5}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_WEIGHT_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'smootherstep',</span> <span class="pre">'options':</span> <span class="pre">{'delta_csm_max':</span> <span class="pre">3.0,</span> <span class="pre">'delta_csm_min':</span> <span class="pre">0.5}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DeltaCSMWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DeltaCSMWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1965-L1974"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1965-L1974"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.delta_cn_specifics">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">delta_cn_specifics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delta_csm_mins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_csm_maxs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'smootherstep'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1909-L1963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.delta_cn_specifics" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">delta_cn_specifics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delta_csm_mins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_csm_maxs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'smootherstep'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1909-L1963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.delta_cn_specifics" title="Link to this definition"></a></dt>
 <dd><p>Initialize DeltaCSMNbSetWeight from specific coordination number differences.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1211,7 +1213,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1976-L1995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1976-L1995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1225,7 +1227,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1800-L1896"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1800-L1896"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1249,7 +1251,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaDistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbs_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'voronoi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2573-L2654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaDistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbs_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'voronoi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2573-L2654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the difference of distances.</p>
 <p>Initialize DeltaDistanceNbSetWeight.</p>
@@ -1263,18 +1265,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DeltaDistanceNbSetWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DeltaDistanceNbSetWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2635-L2642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2635-L2642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2644-L2654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2644-L2654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1288,7 +1290,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2597-L2630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2597-L2630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1312,7 +1314,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceAngleAreaNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'has_intersection'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_definition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'angle_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">0.1,</span> <span class="pre">'upper':</span> <span class="pre">0.8},</span> <span class="pre">'distance_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">1.2,</span> <span class="pre">'upper':</span> <span class="pre">1.8},</span> <span class="pre">'type':</span> <span class="pre">'standard_elliptic'}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_sets_from_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fallback_to_source'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_nb_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'0_weight'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smoothstep_distance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smoothstep_angle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2132-L2358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceAngleAreaNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'has_intersection'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_definition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'angle_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">0.1,</span> <span class="pre">'upper':</span> <span class="pre">0.8},</span> <span class="pre">'distance_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">1.2,</span> <span class="pre">'upper':</span> <span class="pre">1.8},</span> <span class="pre">'type':</span> <span class="pre">'standard_elliptic'}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_sets_from_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fallback_to_source'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_nb_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'0_weight'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smoothstep_distance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smoothstep_angle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2132-L2358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the area in the distance-angle space.</p>
 <p>Initialize CNBiasNbSetWeight.</p>
@@ -1331,28 +1333,28 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.AC">
-<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.AC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.AC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.DEFAULT_SURFACE_DEFINITION">
-<span class="sig-name descname"><span class="pre">DEFAULT_SURFACE_DEFINITION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'angle_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">0.1,</span> <span class="pre">'upper':</span> <span class="pre">0.8},</span> <span class="pre">'distance_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">1.2,</span> <span class="pre">'upper':</span> <span class="pre">1.8},</span> <span class="pre">'type':</span> <span class="pre">'standard_elliptic'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.DEFAULT_SURFACE_DEFINITION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_SURFACE_DEFINITION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'angle_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">0.1,</span> <span class="pre">'upper':</span> <span class="pre">0.8},</span> <span class="pre">'distance_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">1.2,</span> <span class="pre">'upper':</span> <span class="pre">1.8},</span> <span class="pre">'type':</span> <span class="pre">'standard_elliptic'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.DEFAULT_SURFACE_DEFINITION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistAngleAreaWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistAngleAreaWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2330-L2340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2330-L2340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2342-L2358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2342-L2358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1366,7 +1368,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.rectangle_crosses_area">
-<span class="sig-name descname"><span class="pre">rectangle_crosses_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2281-L2316"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.rectangle_crosses_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rectangle_crosses_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2281-L2316"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.rectangle_crosses_area" title="Link to this definition"></a></dt>
 <dd><p>Whether a given rectangle crosses the area defined by the upper and lower curves.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1382,7 +1384,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_has_intersection">
-<span class="sig-name descname"><span class="pre">w_area_has_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2212-L2229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_has_intersection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">w_area_has_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2212-L2229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_has_intersection" title="Link to this definition"></a></dt>
 <dd><p>Get intersection of the neighbors set area with the surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1401,7 +1403,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_intersection_nbsfh_fbs_onb0">
-<span class="sig-name descname"><span class="pre">w_area_intersection_nbsfh_fbs_onb0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2231-L2279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_intersection_nbsfh_fbs_onb0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">w_area_intersection_nbsfh_fbs_onb0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2231-L2279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_intersection_nbsfh_fbs_onb0" title="Link to this definition"></a></dt>
 <dd><p>Get intersection of the neighbors set area with the surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1420,7 +1422,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2193-L2210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2193-L2210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1444,7 +1446,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceCutoffFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L59-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceCutoffFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L59-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code>, <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption"><code class="xref py py-class docutils literal notranslate"><span class="pre">StrategyOption</span></code></a></p>
 <p>Distance cutoff in a strategy.</p>
 <p>Special float that should be between 1 and infinity.</p>
@@ -1455,18 +1457,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.allowed_values">
-<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">1</span> <span class="pre">and</span> <span class="pre">+infinity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.allowed_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">1</span> <span class="pre">and</span> <span class="pre">+infinity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.allowed_values" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L75-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L75-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L83-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L83-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize distance cutoff from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1479,7 +1481,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbs_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'voronoi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2492-L2570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbs_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'voronoi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2492-L2570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the distance.</p>
 <p>Initialize DistanceNbSetWeight.</p>
@@ -1493,18 +1495,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistanceNbSetWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistanceNbSetWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2551-L2558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2551-L2558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSOnable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2560-L2570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2560-L2570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1518,7 +1520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2516-L2546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2516-L2546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1542,7 +1544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistancePlateauNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2361-L2425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistancePlateauNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2361-L2425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the distance.</p>
 <p>Initialize DistancePlateauNbSetWeight.</p>
@@ -1556,18 +1558,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistancePlateauWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistancePlateauWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2403-L2410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2403-L2410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2412-L2425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2412-L2425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1581,7 +1583,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2386-L2398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2386-L2398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1605,7 +1607,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiWeightsChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_ang_area_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">self_csm_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_csm_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_bias_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_angle_distance_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2956-L3151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiWeightsChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_ang_area_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">self_csm_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_csm_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_bias_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_angle_distance_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2956-L3151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy"><code class="xref py py-class docutils literal notranslate"><span class="pre">WeightedNbSetChemenvStrategy</span></code></a></p>
 <p>MultiWeightsChemenvStrategy.</p>
 <p>Constructor for the MultiWeightsChemenvStrategy.</p>
@@ -1617,17 +1619,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.DEFAULT_CE_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_CE_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.DEFAULT_CE_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_CE_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.DEFAULT_CE_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.STRATEGY_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Multi</span> <span class="pre">Weights</span> <span class="pre">ChemenvStrategy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Multi</span> <span class="pre">Weights</span> <span class="pre">ChemenvStrategy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3090-L3113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3090-L3113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Bson-serializable dict representation of the MultiWeightsChemenvStrategy object.</p>
@@ -1637,7 +1639,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3115-L3151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3115-L3151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the MultiWeightsChemenvStrategy object from a dict representation of the
 MultipleAbundanceChemenvStrategy object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -1652,13 +1654,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.stats_article_weights_parameters">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stats_article_weights_parameters</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3035-L3067"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.stats_article_weights_parameters" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stats_article_weights_parameters</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3035-L3067"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.stats_article_weights_parameters" title="Link to this definition"></a></dt>
 <dd><p>Initialize strategy used in the statistics article.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether this strategy uniquely determines coordination environments.</p>
 </dd></dl>
 
@@ -1666,18 +1668,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NbSetWeight</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1282-L1301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NbSetWeight</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1282-L1301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract base class for neighbor set weight estimations.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.as_dict">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1285-L1287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1285-L1287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of this neighbors set weight.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.weight">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1289-L1301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.weight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1289-L1301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1701,7 +1703,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NormalizedAngleDistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">average_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1377-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NormalizedAngleDistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">average_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1377-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the normalized angle/distance.</p>
 <p>Initialize NormalizedAngleDistanceNbSetWeight.</p>
@@ -1716,12 +1718,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'NormAngleDistWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'NormAngleDistWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.ang">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ang</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1470-L1480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.ang" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ang</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1470-L1480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.ang" title="Link to this definition"></a></dt>
 <dd><p>Angle weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1735,7 +1737,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvdist">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anginvdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1493-L1504"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvdist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anginvdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1493-L1504"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvdist" title="Link to this definition"></a></dt>
 <dd><p>Angle/distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1749,7 +1751,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvndist">
-<span class="sig-name descname"><span class="pre">anginvndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1506-L1516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvndist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">anginvndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1506-L1516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvndist" title="Link to this definition"></a></dt>
 <dd><p>Angle/power distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1763,7 +1765,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angn">
-<span class="sig-name descname"><span class="pre">angn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1482-L1491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">angn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1482-L1491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angn" title="Link to this definition"></a></dt>
 <dd><p>Power angle weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1777,7 +1779,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvdist">
-<span class="sig-name descname"><span class="pre">angninvdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1518-L1528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvdist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">angninvdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1518-L1528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvdist" title="Link to this definition"></a></dt>
 <dd><p>Power angle/distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1791,7 +1793,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvndist">
-<span class="sig-name descname"><span class="pre">angninvndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1530-L1540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvndist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">angninvndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1530-L1540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvndist" title="Link to this definition"></a></dt>
 <dd><p>Power angle/power distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1805,13 +1807,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1425-L1433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1425-L1433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.aweight">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aweight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fda_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1569-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.aweight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aweight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fda_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1569-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.aweight" title="Link to this definition"></a></dt>
 <dd><p>Standard mean of the weights.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1825,7 +1827,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1435-L1445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1435-L1445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1839,7 +1841,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.gweight">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gweight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fda_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1557-L1567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.gweight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gweight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fda_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1557-L1567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.gweight" title="Link to this definition"></a></dt>
 <dd><p>Geometric mean of the weights.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1853,7 +1855,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invdist">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">invdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1447-L1457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invdist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">invdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1447-L1457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invdist" title="Link to this definition"></a></dt>
 <dd><p>Inverse distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1867,7 +1869,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invndist">
-<span class="sig-name descname"><span class="pre">invndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1459-L1468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invndist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">invndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1459-L1468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invndist" title="Link to this definition"></a></dt>
 <dd><p>Inverse power distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1881,7 +1883,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1542-L1555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1542-L1555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1905,7 +1907,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SelfCSMNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_decreasing_exp',</span> <span class="pre">'options':</span> <span class="pre">{'alpha':</span> <span class="pre">1,</span> <span class="pre">'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1654-L1754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SelfCSMNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_decreasing_exp',</span> <span class="pre">'options':</span> <span class="pre">{'alpha':</span> <span class="pre">1,</span> <span class="pre">'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1654-L1754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the Self CSM.</p>
 <p>Initialize SelfCSMNbSetWeight.</p>
@@ -1920,33 +1922,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_EFFECTIVE_CSM_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_EFFECTIVE_CSM_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE">
-<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_WEIGHT_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_decreasing_exp',</span> <span class="pre">'options':</span> <span class="pre">{'alpha':</span> <span class="pre">1,</span> <span class="pre">'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_WEIGHT_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_decreasing_exp',</span> <span class="pre">'options':</span> <span class="pre">{'alpha':</span> <span class="pre">1,</span> <span class="pre">'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SelfCSMWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SelfCSMWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1730-L1738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1730-L1738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1740-L1754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1740-L1754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1960,7 +1962,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1689-L1718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1689-L1718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1984,7 +1986,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleAbundanceChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L903-L1099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleAbundanceChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L903-L1099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvStrategy</span></code></a></p>
 <p>Simple ChemenvStrategy using the neighbors that are the most “abundant” in the grid of angle and distance
 parameters for the definition of neighbors in the Voronoi approach.
@@ -1998,27 +2000,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION">
-<span class="sig-name descname"><span class="pre">DEFAULT_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_MAX_DIST">
-<span class="sig-name descname"><span class="pre">DEFAULT_MAX_DIST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_MAX_DIST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_MAX_DIST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_MAX_DIST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Simple</span> <span class="pre">Abundance</span> <span class="pre">ChemenvStrategy</span> <span class="pre">using</span> <span class="pre">the</span> <span class="pre">most</span> <span class="pre">&quot;abundant&quot;</span> <span class="pre">neighbors</span> <span class="pre">map</span> <span class="pre">\nfor</span> <span class="pre">the</span> <span class="pre">definition</span> <span class="pre">of</span> <span class="pre">neighbors</span> <span class="pre">in</span> <span class="pre">the</span> <span class="pre">Voronoi</span> <span class="pre">approach.</span> <span class="pre">\nThe</span> <span class="pre">coordination</span> <span class="pre">environment</span> <span class="pre">is</span> <span class="pre">then</span> <span class="pre">given</span> <span class="pre">as</span> <span class="pre">the</span> <span class="pre">one</span> <span class="pre">with</span> <span class="pre">the</span> <span class="pre">\nlowest</span> <span class="pre">continuous</span> <span class="pre">symmetry</span> <span class="pre">measure.'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Simple</span> <span class="pre">Abundance</span> <span class="pre">ChemenvStrategy</span> <span class="pre">using</span> <span class="pre">the</span> <span class="pre">most</span> <span class="pre">&quot;abundant&quot;</span> <span class="pre">neighbors</span> <span class="pre">map</span> <span class="pre">\nfor</span> <span class="pre">the</span> <span class="pre">definition</span> <span class="pre">of</span> <span class="pre">neighbors</span> <span class="pre">in</span> <span class="pre">the</span> <span class="pre">Voronoi</span> <span class="pre">approach.</span> <span class="pre">\nThe</span> <span class="pre">coordination</span> <span class="pre">environment</span> <span class="pre">is</span> <span class="pre">then</span> <span class="pre">given</span> <span class="pre">as</span> <span class="pre">the</span> <span class="pre">one</span> <span class="pre">with</span> <span class="pre">the</span> <span class="pre">\nlowest</span> <span class="pre">continuous</span> <span class="pre">symmetry</span> <span class="pre">measure.'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_OPTIONS">
-<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'additional_condition':</span> <span class="pre">{'default':</span> <span class="pre">1,</span> <span class="pre">'internal':</span> <span class="pre">'_additional_condition',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'&gt;},</span> <span class="pre">'surface_calculation_type':</span> <span class="pre">{}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'additional_condition':</span> <span class="pre">{'default':</span> <span class="pre">1,</span> <span class="pre">'internal':</span> <span class="pre">'_additional_condition',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'&gt;},</span> <span class="pre">'surface_calculation_type':</span> <span class="pre">{}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1074-L1085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1074-L1085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the SimpleAbundanceChemenvStrategy object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2029,7 +2031,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1087-L1099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1087-L1099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the SimpleAbundanceChemenvStrategy object from a dict representation of the
 SimpleAbundanceChemenvStrategy object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -2044,7 +2046,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environment">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L968-L1008"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L968-L1008"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environment of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2065,7 +2067,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environments">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1010-L1041"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1010-L1041"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environments of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2086,7 +2088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_neighbors">
-<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L949-L966"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L949-L966"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site with this strategy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2100,7 +2102,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether this strategy uniquely determines coordination environments.</p>
 </dd></dl>
 
@@ -2108,7 +2110,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimplestChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">continuous_symmetry_measure_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L506-L900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimplestChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">continuous_symmetry_measure_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L506-L900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvStrategy</span></code></a></p>
 <p>Simplest ChemenvStrategy using fixed angle and distance parameters for the definition of neighbors in the
 Voronoi approach. The coordination environment is then given as the one with the lowest continuous symmetry measure.</p>
@@ -2123,37 +2125,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION">
-<span class="sig-name descname"><span class="pre">DEFAULT_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ANGLE_CUTOFF">
-<span class="sig-name descname"><span class="pre">DEFAULT_ANGLE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ANGLE_CUTOFF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_ANGLE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ANGLE_CUTOFF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF">
-<span class="sig-name descname"><span class="pre">DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_DISTANCE_CUTOFF">
-<span class="sig-name descname"><span class="pre">DEFAULT_DISTANCE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_DISTANCE_CUTOFF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_DISTANCE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_DISTANCE_CUTOFF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Simplest</span> <span class="pre">ChemenvStrategy</span> <span class="pre">using</span> <span class="pre">fixed</span> <span class="pre">angle</span> <span class="pre">and</span> <span class="pre">distance</span> <span class="pre">parameters</span> <span class="pre">\nfor</span> <span class="pre">the</span> <span class="pre">definition</span> <span class="pre">of</span> <span class="pre">neighbors</span> <span class="pre">in</span> <span class="pre">the</span> <span class="pre">Voronoi</span> <span class="pre">approach.</span> <span class="pre">\nThe</span> <span class="pre">coordination</span> <span class="pre">environment</span> <span class="pre">is</span> <span class="pre">then</span> <span class="pre">given</span> <span class="pre">as</span> <span class="pre">the</span> <span class="pre">one</span> <span class="pre">with</span> <span class="pre">the</span> <span class="pre">\nlowest</span> <span class="pre">continuous</span> <span class="pre">symmetry</span> <span class="pre">measure.'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Simplest</span> <span class="pre">ChemenvStrategy</span> <span class="pre">using</span> <span class="pre">fixed</span> <span class="pre">angle</span> <span class="pre">and</span> <span class="pre">distance</span> <span class="pre">parameters</span> <span class="pre">\nfor</span> <span class="pre">the</span> <span class="pre">definition</span> <span class="pre">of</span> <span class="pre">neighbors</span> <span class="pre">in</span> <span class="pre">the</span> <span class="pre">Voronoi</span> <span class="pre">approach.</span> <span class="pre">\nThe</span> <span class="pre">coordination</span> <span class="pre">environment</span> <span class="pre">is</span> <span class="pre">then</span> <span class="pre">given</span> <span class="pre">as</span> <span class="pre">the</span> <span class="pre">one</span> <span class="pre">with</span> <span class="pre">the</span> <span class="pre">\nlowest</span> <span class="pre">continuous</span> <span class="pre">symmetry</span> <span class="pre">measure.'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_OPTIONS">
-<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'additional_condition':</span> <span class="pre">{'default':</span> <span class="pre">1,</span> <span class="pre">'internal':</span> <span class="pre">'_additional_condition',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'&gt;},</span> <span class="pre">'angle_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">0.3,</span> <span class="pre">'internal':</span> <span class="pre">'_angle_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat'&gt;},</span> <span class="pre">'continuous_symmetry_measure_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">10,</span> <span class="pre">'internal':</span> <span class="pre">'_continuous_symmetry_measure_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat'&gt;},</span> <span class="pre">'distance_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">1.4,</span> <span class="pre">'internal':</span> <span class="pre">'_distance_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat'&gt;}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'additional_condition':</span> <span class="pre">{'default':</span> <span class="pre">1,</span> <span class="pre">'internal':</span> <span class="pre">'_additional_condition',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'&gt;},</span> <span class="pre">'angle_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">0.3,</span> <span class="pre">'internal':</span> <span class="pre">'_angle_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat'&gt;},</span> <span class="pre">'continuous_symmetry_measure_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">10,</span> <span class="pre">'internal':</span> <span class="pre">'_continuous_symmetry_measure_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat'&gt;},</span> <span class="pre">'distance_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">1.4,</span> <span class="pre">'internal':</span> <span class="pre">'_distance_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat'&gt;}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.add_strategy_visualization_to_subplot">
-<span class="sig-name descname"><span class="pre">add_strategy_visualization_to_subplot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subplot</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">visualization_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L835-L851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.add_strategy_visualization_to_subplot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_strategy_visualization_to_subplot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subplot</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">visualization_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L835-L851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.add_strategy_visualization_to_subplot" title="Link to this definition"></a></dt>
 <dd><p>Add a visual of the strategy on a distance-angle plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2168,19 +2170,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.additional_condition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">additional_condition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt"><span class="pre">AdditionalConditionInt</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.additional_condition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">additional_condition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt"><span class="pre">AdditionalConditionInt</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.additional_condition" title="Link to this definition"></a></dt>
 <dd><p>Additional condition for this strategy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.angle_cutoff">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angle_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.angle_cutoff" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angle_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.angle_cutoff" title="Link to this definition"></a></dt>
 <dd><p>Angle cutoff used.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L865-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L865-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the SimplestChemenvStrategy object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2191,19 +2193,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.continuous_symmetry_measure_cutoff">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">continuous_symmetry_measure_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.continuous_symmetry_measure_cutoff" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">continuous_symmetry_measure_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.continuous_symmetry_measure_cutoff" title="Link to this definition"></a></dt>
 <dd><p>CSM cutoff used.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.distance_cutoff">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.distance_cutoff" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.distance_cutoff" title="Link to this definition"></a></dt>
 <dd><p>Distance cutoff used.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L882-L900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L882-L900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the SimplestChemenvStrategy object from a dict representation of the SimplestChemenvStrategy object
 created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -2218,7 +2220,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environment">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L665-L743"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L665-L743"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environment of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2239,7 +2241,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L803-L833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L803-L833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environments of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2260,7 +2262,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments_fractions">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L745-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L745-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environments of a given site and additional information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2284,7 +2286,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_neighbors">
-<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L630-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L630-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2304,7 +2306,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether this strategy uniquely determines coordination environments.</p>
 </dd></dl>
 
@@ -2312,17 +2314,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StrategyOption</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L49-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StrategyOption</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L49-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class for the options of the chemenv strategies.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.allowed_values">
-<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.allowed_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.allowed_values" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.as_dict">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L54-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.as_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L54-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of this strategy option.</p>
 </dd></dl>
 
@@ -2330,7 +2332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TargetedPenaltiedAbundanceChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_dist_ang</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_nabundant</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('O:6',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_penalty_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'max_csm'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1102-L1279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TargetedPenaltiedAbundanceChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_dist_ang</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_nabundant</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('O:6',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_penalty_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'max_csm'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1102-L1279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy"><code class="xref py py-class docutils literal notranslate"><span class="pre">SimpleAbundanceChemenvStrategy</span></code></a></p>
 <p>Simple ChemenvStrategy using the neighbors that are the most “abundant” in the grid of angle and distance
 parameters for the definition of neighbors in the Voronoi approach, with a bias for a given list of target
@@ -2354,12 +2356,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.DEFAULT_TARGET_ENVIRONMENTS">
-<span class="sig-name descname"><span class="pre">DEFAULT_TARGET_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('O:6',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.DEFAULT_TARGET_ENVIRONMENTS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_TARGET_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('O:6',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.DEFAULT_TARGET_ENVIRONMENTS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1232-L1247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1232-L1247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the TargetedPenaltiedAbundanceChemenvStrategy object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2370,7 +2372,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1261-L1279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1261-L1279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the TargetedPenaltiedAbundanceChemenvStrategy object from a dict representation of the
 TargetedPenaltiedAbundanceChemenvStrategy object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -2385,7 +2387,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.get_site_coordination_environment">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1150-L1190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1150-L1190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environment of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2406,7 +2408,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether this strategy uniquely determines coordination environments.</p>
 </dd></dl>
 
@@ -2414,7 +2416,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WeightedNbSetChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set_weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2657-L2953"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WeightedNbSetChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set_weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2657-L2953"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvStrategy</span></code></a></p>
 <p>WeightedNbSetChemenvStrategy.</p>
 <p>Constructor for the WeightedNbSetChemenvStrategy.</p>
@@ -2426,17 +2428,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.DEFAULT_CE_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_CE_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.DEFAULT_CE_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_CE_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.DEFAULT_CE_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.STRATEGY_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'</span>&#160;&#160;&#160; <span class="pre">WeightedNbSetChemenvStrategy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'</span>&#160;&#160;&#160; <span class="pre">WeightedNbSetChemenvStrategy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2920-L2934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2920-L2934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the WeightedNbSetChemenvStrategy object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2447,7 +2449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2936-L2953"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2936-L2953"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the WeightedNbSetChemenvStrategy object from a dict representation of the
 WeightedNbSetChemenvStrategy object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -2462,14 +2464,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environment">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2862-L2866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2862-L2866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environment of a given site.</p>
 <p>Not implemented for this strategy</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2874-L2907"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2874-L2907"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environments of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2490,7 +2492,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments_fractions">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_all</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2698-L2860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_all</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2698-L2860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environments of a given site and additional information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2514,14 +2516,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_neighbors">
-<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2868-L2872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2868-L2872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site.</p>
 <p>Not implemented for this strategy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether this strategy uniquely determines coordination environments.</p>
 </dd></dl>
 
@@ -2529,7 +2531,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.get_effective_csm">
-<span class="sig-name descname"><span class="pre">get_effective_csm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_effective_csm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator_ratio_function</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1582-L1632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.get_effective_csm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_effective_csm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_effective_csm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator_ratio_function</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1582-L1632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.get_effective_csm" title="Link to this definition"></a></dt>
 <dd><p>Get the effective continuous symmetry measure of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2551,7 +2553,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.set_info">
-<span class="sig-name descname"><span class="pre">set_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1635-L1651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.set_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1635-L1651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.set_info" title="Link to this definition"></a></dt>
 <dd><p>Set additional information for the weights.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2581,7 +2583,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 identification algorithms.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algorithm_type</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L43-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algorithm_type</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L43-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Base class used to define a Chemenv algorithm used to identify the correct permutation for the computation
 of the Continuous Symmetry Measure.</p>
@@ -2593,13 +2595,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.algorithm_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">algorithm_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.algorithm_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">algorithm_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.algorithm_type" title="Link to this definition"></a></dt>
 <dd><p>The type of algorithm.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.as_dict">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L58-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.as_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L58-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of the algorithm.</p>
 </dd></dl>
 
@@ -2607,7 +2609,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AllCoordinationGeometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L849-L1216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AllCoordinationGeometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L849-L1216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
 <p>Store all the reference “coordination geometries” (list with instances
 of the CoordinationGeometry classes).</p>
@@ -2622,7 +2624,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometries">
-<span class="sig-name descname"><span class="pre">get_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cg'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L948-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cg'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L948-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometries" title="Link to this definition"></a></dt>
 <dd><p>Get a list of coordination geometries with the given coordination number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2636,7 +2638,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUCr_symbol">
-<span class="sig-name descname"><span class="pre">get_geometry_from_IUCr_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1086-L1095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUCr_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_geometry_from_IUCr_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1086-L1095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUCr_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination geometry of the given IUCr symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2647,7 +2649,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUPAC_symbol">
-<span class="sig-name descname"><span class="pre">get_geometry_from_IUPAC_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1075-L1084"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUPAC_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_geometry_from_IUPAC_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1075-L1084"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUPAC_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination geometry of the given IUPAC symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2658,7 +2660,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_mp_symbol">
-<span class="sig-name descname"><span class="pre">get_geometry_from_mp_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1097-L1106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_mp_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_geometry_from_mp_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1097-L1106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_mp_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination geometry of the given mp_symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2669,7 +2671,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_name">
-<span class="sig-name descname"><span class="pre">get_geometry_from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1064-L1073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_geometry_from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1064-L1073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_name" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination geometry of the given name.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2680,7 +2682,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_implemented_geometries">
-<span class="sig-name descname"><span class="pre">get_implemented_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cg'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_deactivated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1009-L1037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_implemented_geometries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_implemented_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cg'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_deactivated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1009-L1037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_implemented_geometries" title="Link to this definition"></a></dt>
 <dd><p>Get a list of the implemented coordination geometries with the given coordination number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2696,7 +2698,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_not_implemented_geometries">
-<span class="sig-name descname"><span class="pre">get_not_implemented_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mp_symbol'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1039-L1062"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_not_implemented_geometries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_not_implemented_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mp_symbol'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1039-L1062"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_not_implemented_geometries" title="Link to this definition"></a></dt>
 <dd><p>Get a list of the implemented coordination geometries with the given coordination number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2711,7 +2713,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_cn_mapping">
-<span class="sig-name descname"><span class="pre">get_symbol_cn_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L990-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_cn_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symbol_cn_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L990-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_cn_mapping" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary mapping the symbol of a CoordinationGeometry to its coordination.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2728,7 +2730,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_name_mapping">
-<span class="sig-name descname"><span class="pre">get_symbol_name_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L971-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_name_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symbol_name_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L971-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_name_mapping" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary mapping the symbol of a CoordinationGeometry to its name.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2745,7 +2747,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.is_a_valid_coordination_geometry">
-<span class="sig-name descname"><span class="pre">is_a_valid_coordination_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1108-L1154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.is_a_valid_coordination_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_a_valid_coordination_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1108-L1154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.is_a_valid_coordination_geometry" title="Link to this definition"></a></dt>
 <dd><p>Checks whether a given coordination geometry is valid (exists) and whether the parameters are coherent with
 each other.</p>
 <dl class="field-list simple">
@@ -2763,7 +2765,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.pretty_print">
-<span class="sig-name descname"><span class="pre">pretty_print</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'implemented_geometries'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxcn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1156-L1216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.pretty_print" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pretty_print</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'implemented_geometries'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxcn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1156-L1216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.pretty_print" title="Link to this definition"></a></dt>
 <dd><p>Get a string with a list of the Coordination Geometries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2787,7 +2789,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CoordinationGeometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternative_names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">central_site</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">solid_angles</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deactivate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L336-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CoordinationGeometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternative_names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">central_site</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">solid_angles</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deactivate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L336-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store the ideal representation of a chemical environment or “coordination geometry”.</p>
 <p>Initialize one “coordination geometry” according to [Pure Appl. Chem., Vol. 79, No. 10, pp. 1779–1799, 2007]
@@ -2819,36 +2821,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.CSM_SKIP_SEPARATION_PLANE_ALGO">
-<span class="sig-name descname"><span class="pre">CSM_SKIP_SEPARATION_PLANE_ALGO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.CSM_SKIP_SEPARATION_PLANE_ALGO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CSM_SKIP_SEPARATION_PLANE_ALGO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.CSM_SKIP_SEPARATION_PLANE_ALGO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUCr_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUCr_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol" title="Link to this definition"></a></dt>
 <dd><p>The IUCr symbol of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol_str">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUCr_symbol_str</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUCr_symbol_str</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol_str" title="Link to this definition"></a></dt>
 <dd><p>A string representation of the IUCr symbol of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUPAC_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUPAC_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol" title="Link to this definition"></a></dt>
 <dd><p>The IUPAC symbol of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol_str">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUPAC_symbol_str</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUPAC_symbol_str</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol_str" title="Link to this definition"></a></dt>
 <dd><p>A string representation of the IUPAC symbol of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSetsHints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L343-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSetsHints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L343-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Class used to describe neighbors sets hints.</p>
 <p>This allows to possibly get a lower coordination from a capped-like model polyhedron.</p>
@@ -2864,18 +2866,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.ALLOWED_HINTS_TYPES">
-<span class="sig-name descname"><span class="pre">ALLOWED_HINTS_TYPES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('single_cap',</span> <span class="pre">'double_cap',</span> <span class="pre">'triple_cap')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.ALLOWED_HINTS_TYPES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_HINTS_TYPES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('single_cap',</span> <span class="pre">'double_cap',</span> <span class="pre">'triple_cap')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.ALLOWED_HINTS_TYPES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L476-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L476-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of this NeighborsSetsHints.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.double_cap_hints">
-<span class="sig-name descname"><span class="pre">double_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L398-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.double_cap_hints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">double_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L398-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.double_cap_hints" title="Link to this definition"></a></dt>
 <dd><p>Return hints for an additional neighbors set, i.e. the voronoi indices that
 constitute this new neighbors set, in case of a “Double cap” hint.</p>
 <dl class="field-list simple">
@@ -2893,13 +2895,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L480-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L480-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstruct the NeighborsSetsHints from a JSON-serializable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.hints">
-<span class="sig-name descname"><span class="pre">hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L365-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.hints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L365-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.hints" title="Link to this definition"></a></dt>
 <dd><p>Return hints for an additional neighbors set, i.e. the voronoi indices that
 constitute this new neighbors set.</p>
 <dl class="field-list simple">
@@ -2917,7 +2919,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.single_cap_hints">
-<span class="sig-name descname"><span class="pre">single_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L379-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.single_cap_hints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">single_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L379-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.single_cap_hints" title="Link to this definition"></a></dt>
 <dd><p>Return hints for an additional neighbors set, i.e. the voronoi indices that
 constitute this new neighbors set, in case of a “Single cap” hint.</p>
 <dl class="field-list simple">
@@ -2935,7 +2937,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.triple_cap_hints">
-<span class="sig-name descname"><span class="pre">triple_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L428-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.triple_cap_hints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">triple_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L428-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.triple_cap_hints" title="Link to this definition"></a></dt>
 <dd><p>Return hints for an additional neighbors set, i.e. the voronoi indices that
 constitute this new neighbors set, in case of a “Triple cap” hint.</p>
 <dl class="field-list simple">
@@ -2955,51 +2957,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.algorithms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">algorithms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.algorithms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">algorithms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.algorithms" title="Link to this definition"></a></dt>
 <dd><p>The list of algorithms that are used to identify this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L552-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L552-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of this CoordinationGeometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ce_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ce_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ce_symbol" title="Link to this definition"></a></dt>
 <dd><p>The symbol of this coordination geometry. Same as the MP symbol.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.coordination_number">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.coordination_number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.coordination_number" title="Link to this definition"></a></dt>
 <dd><p>The coordination number of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.distfactor_max">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distfactor_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.distfactor_max" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distfactor_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.distfactor_max" title="Link to this definition"></a></dt>
 <dd><p>The maximum distfactor for the perfect CoordinationGeometry (usually 1.0 for symmetric polyhedrons).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.edges">
-<span class="sig-name descname"><span class="pre">edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'sites'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L779-L796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'sites'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L779-L796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.edges" title="Link to this definition"></a></dt>
 <dd><p>Get the list of edges of this coordination geometry. Each edge is given as a
 list of its end vertices coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.faces">
-<span class="sig-name descname"><span class="pre">faces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L772-L777"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.faces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">faces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L772-L777"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.faces" title="Link to this definition"></a></dt>
 <dd><p>Get the list of faces of this coordination geometry. Each face is given as a
 list of its vertices coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L576-L615"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L576-L615"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the CoordinationGeometry from its JSON-serializable dict representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3013,55 +3015,55 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_central_site">
-<span class="sig-name descname"><span class="pre">get_central_site</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L768-L770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_central_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_central_site</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L768-L770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_central_site" title="Link to this definition"></a></dt>
 <dd><p>Get the central site of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_coordination_number">
-<span class="sig-name descname"><span class="pre">get_coordination_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L705-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_coordination_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L705-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_coordination_number" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination number of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_name">
-<span class="sig-name descname"><span class="pre">get_name</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L713-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_name</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L713-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_name" title="Link to this definition"></a></dt>
 <dd><p>Get the name of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_pmeshes">
-<span class="sig-name descname"><span class="pre">get_pmeshes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L806-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_pmeshes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pmeshes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L806-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_pmeshes" title="Link to this definition"></a></dt>
 <dd><p>Get the pmesh strings used for jmol to show this geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.is_implemented">
-<span class="sig-name descname"><span class="pre">is_implemented</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L709-L711"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.is_implemented" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_implemented</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L709-L711"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.is_implemented" title="Link to this definition"></a></dt>
 <dd><p>Get True if this coordination geometry is implemented.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.mp_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mp_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.mp_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mp_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.mp_symbol" title="Link to this definition"></a></dt>
 <dd><p>The MP symbol of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.number_of_permutations">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number_of_permutations</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.number_of_permutations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number_of_permutations</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.number_of_permutations" title="Link to this definition"></a></dt>
 <dd><p>The number of permutations of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.pauling_stability_ratio">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pauling_stability_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.pauling_stability_ratio" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pauling_stability_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.pauling_stability_ratio" title="Link to this definition"></a></dt>
 <dd><p>The theoretical Pauling stability ratio (rC/rA) for this environment.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ref_permutation">
-<span class="sig-name descname"><span class="pre">ref_permutation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L746-L761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ref_permutation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ref_permutation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L746-L761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ref_permutation" title="Link to this definition"></a></dt>
 <dd><p>Get the reference permutation for a set of equivalent permutations.</p>
 <p>Can be useful to skip permutations that have already been performed.</p>
 <dl class="field-list simple">
@@ -3079,7 +3081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.solid_angles">
-<span class="sig-name descname"><span class="pre">solid_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L798-L804"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.solid_angles" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solid_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L798-L804"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.solid_angles" title="Link to this definition"></a></dt>
 <dd><p>Get the list of “perfect” solid angles Each edge is given as a
 list of its end vertices coordinates.</p>
 </dd></dl>
@@ -3088,7 +3090,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExplicitPermutationsAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L72-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExplicitPermutationsAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L72-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvAlgorithm</span></code></a></p>
 <p>Algorithm doing the explicit permutations for the calculation of
 the Continuous Symmetry Measure.</p>
@@ -3100,19 +3102,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L94-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L94-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable representation of this ExplicitPermutationsAlgorithm.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L102-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L102-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstruct ExplicitPermutationsAlgorithm from its JSON-serializable dict representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.permutations">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.permutations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.permutations" title="Link to this definition"></a></dt>
 <dd><p>Permutations to be performed for this algorithm.</p>
 </dd></dl>
 
@@ -3120,7 +3122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SeparationPlane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mirror_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_number_of_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_optimized_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_plane_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L108-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SeparationPlane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mirror_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_number_of_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_optimized_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_plane_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L108-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvAlgorithm</span></code></a></p>
 <p>Algorithm using separation planes for the calculation of
 the Continuous Symmetry Measure.</p>
@@ -3151,14 +3153,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.argsorted_ref_separation_perm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">argsorted_ref_separation_perm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.argsorted_ref_separation_perm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">argsorted_ref_separation_perm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.argsorted_ref_separation_perm" title="Link to this definition"></a></dt>
 <dd><p>“Arg sorted” ordered indices of the separation plane.</p>
 <p>This is used in the identification of the final permutation to be used.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L275-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L275-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>JSON-serializable dict representation of this SeparationPlane algorithm.</p>
@@ -3171,7 +3173,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L303-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L303-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the SeparationPlane algorithm from its JSON-serializable dict representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3188,13 +3190,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.permutations">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.permutations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.permutations" title="Link to this definition"></a></dt>
 <dd><p>List of permutations to be performed for this separation plane algorithm.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.ref_separation_perm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ref_separation_perm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.ref_separation_perm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ref_separation_perm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.ref_separation_perm" title="Link to this definition"></a></dt>
 <dd><p>Ordered indices of the separation plane.</p>
 <p class="rubric">Examples</p>
 <p>For a separation plane of type 2|4|3, with plane_points indices [0, 3, 5, 8] and
@@ -3204,7 +3206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.safe_separation_permutations">
-<span class="sig-name descname"><span class="pre">safe_separation_permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_opposite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L207-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.safe_separation_permutations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">safe_separation_permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_opposite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L207-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.safe_separation_permutations" title="Link to this definition"></a></dt>
 <dd><p>Simple and safe permutations for this separation plane.</p>
 <p>This is not meant to be used in production. Default configuration for ChemEnv does not use this method.</p>
 <dl class="field-list simple">
@@ -3244,7 +3246,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1107/S2052520620007994.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractGeometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bare_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L77-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractGeometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bare_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L77-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Describe a geometry (perfect or distorted).</p>
 <p>Constructor for the abstract geometry.</p>
@@ -3264,19 +3266,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.cn">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cn</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.cn" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cn</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.cn" title="Link to this definition"></a></dt>
 <dd><p>Coordination number.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.coordination_number">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.coordination_number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.coordination_number" title="Link to this definition"></a></dt>
 <dd><p>Coordination number.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.from_cg">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L197-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.from_cg" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L197-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.from_cg" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -3290,7 +3292,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_csc">
-<span class="sig-name descname"><span class="pre">points_wcs_csc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L214-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_csc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wcs_csc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L214-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_csc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3300,7 +3302,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwcc">
-<span class="sig-name descname"><span class="pre">points_wcs_ctwcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L232-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wcs_ctwcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L232-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwcc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3310,7 +3312,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwocc">
-<span class="sig-name descname"><span class="pre">points_wcs_ctwocc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L255-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwocc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wcs_ctwocc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L255-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwocc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3320,7 +3322,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_csc">
-<span class="sig-name descname"><span class="pre">points_wocs_csc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L223-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_csc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wocs_csc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L223-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_csc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3330,7 +3332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwcc">
-<span class="sig-name descname"><span class="pre">points_wocs_ctwcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L246-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wocs_ctwcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L246-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwcc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3340,7 +3342,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwocc">
-<span class="sig-name descname"><span class="pre">points_wocs_ctwocc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L269-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwocc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wocs_ctwocc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L269-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwocc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3352,7 +3354,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalGeometryFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_ordering_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_safe_permutations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L367-L2088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalGeometryFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_ordering_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_safe_permutations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L367-L2088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Main class used to find the local environments in a structure.</p>
 <dl class="field-list simple">
@@ -3368,47 +3370,47 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.BVA_DISTANCE_SCALE_FACTORS">
-<span class="sig-name descname"><span class="pre">BVA_DISTANCE_SCALE_FACTORS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'GGA_relaxed':</span> <span class="pre">1.015,</span> <span class="pre">'LDA_relaxed':</span> <span class="pre">0.995,</span> <span class="pre">'experimental':</span> <span class="pre">1.0}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.BVA_DISTANCE_SCALE_FACTORS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BVA_DISTANCE_SCALE_FACTORS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'GGA_relaxed':</span> <span class="pre">1.015,</span> <span class="pre">'LDA_relaxed':</span> <span class="pre">0.995,</span> <span class="pre">'experimental':</span> <span class="pre">1.0}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.BVA_DISTANCE_SCALE_FACTORS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_BVA_DISTANCE_SCALE_FACTOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_BVA_DISTANCE_SCALE_FACTOR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_BVA_DISTANCE_SCALE_FACTOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_BVA_DISTANCE_SCALE_FACTOR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_BVA_DISTANCE_SCALE_FACTOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_SPG_ANALYZER_OPTIONS">
-<span class="sig-name descname"><span class="pre">DEFAULT_SPG_ANALYZER_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'angle_tolerance':</span> <span class="pre">5,</span> <span class="pre">'symprec':</span> <span class="pre">0.001}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_SPG_ANALYZER_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_SPG_ANALYZER_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'angle_tolerance':</span> <span class="pre">5,</span> <span class="pre">'symprec':</span> <span class="pre">0.001}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_SPG_ANALYZER_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_STRATEGY">
-<span class="sig-name descname"><span class="pre">DEFAULT_STRATEGY</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_STRATEGY" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_STRATEGY</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_STRATEGY" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.PRESETS">
-<span class="sig-name descname"><span class="pre">PRESETS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'DEFAULT':</span> <span class="pre">{'maximum_distance_factor':</span> <span class="pre">2.0,</span> <span class="pre">'minimum_angle_factor':</span> <span class="pre">0.05,</span> <span class="pre">'optimization':</span> <span class="pre">2,</span> <span class="pre">'voronoi_normalized_angle_tolerance':</span> <span class="pre">0.03,</span> <span class="pre">'voronoi_normalized_distance_tolerance':</span> <span class="pre">0.05}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.PRESETS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">PRESETS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'DEFAULT':</span> <span class="pre">{'maximum_distance_factor':</span> <span class="pre">2.0,</span> <span class="pre">'minimum_angle_factor':</span> <span class="pre">0.05,</span> <span class="pre">'optimization':</span> <span class="pre">2,</span> <span class="pre">'voronoi_normalized_angle_tolerance':</span> <span class="pre">0.03,</span> <span class="pre">'voronoi_normalized_distance_tolerance':</span> <span class="pre">0.05}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.PRESETS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_NONE">
-<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_NONE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'none'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_NONE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_NONE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'none'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_NONE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_REFINED">
-<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_REFINED</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'refined'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_REFINED" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_REFINED</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'refined'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_REFINED" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_SYMMETRIZED">
-<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_SYMMETRIZED</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'symmetrized'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_SYMMETRIZED" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_SYMMETRIZED</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'symmetrized'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_SYMMETRIZED" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_coordination_environments">
-<span class="sig-name descname"><span class="pre">compute_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_cations=True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy=&lt;pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences='bond-valence-analysis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_structure_environments=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L519-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_cations=True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy=&lt;pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences='bond-valence-analysis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_structure_environments=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L519-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_coordination_environments" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -3425,7 +3427,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_structure_environments">
-<span class="sig-name descname"><span class="pre">compute_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">excluded_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_cations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximum_distance_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_angle_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'undefined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timelimit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">get_from_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_normalized_distance_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_normalized_angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_distance_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recompute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L563-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_structure_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">excluded_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_cations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximum_distance_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_angle_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'undefined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timelimit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">get_from_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_normalized_distance_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_normalized_angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_distance_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recompute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L563-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_structure_environments" title="Link to this definition"></a></dt>
 <dd><p>Compute and returns the StructureEnvironments object containing all the information
 about the coordination environments in the structure.</p>
 <dl class="field-list simple">
@@ -3476,7 +3478,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tested_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1343-L1394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tested_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1343-L1394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures of a given coordination_geometry for a set of
 permutations depending on the permutation setup. Depending on the parameters of
 the LocalGeometryFinder and on the coordination geometry, different methods are called.</p>
@@ -3495,7 +3497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_fallback_random">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_fallback_random</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_random</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L2039-L2088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_fallback_random" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_fallback_random</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_random</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L2039-L2088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_fallback_random" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures for a random set of permutations for the coordination geometry
 “coordination_geometry”. Fallback implementation for the plane separation algorithms measures
 of each permutation.</p>
@@ -3514,7 +3516,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_separation_plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_plane_algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">testing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tested_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1511-L1612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_separation_plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_plane_algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">testing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tested_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1511-L1612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures of the given coordination geometry “coordination_geometry” using separation
 facets to reduce the complexity of the system. Caller to the refined 2POINTS, 3POINTS and other …</p>
 <dl class="field-list simple">
@@ -3529,7 +3531,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane_optim">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_separation_plane_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_plane_algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1614-L1774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane_optim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_separation_plane_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_plane_algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1614-L1774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane_optim" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures of the given coordination geometry “coordination_geometry” using separation
 facets to reduce the complexity of the system. Caller to the refined 2POINTS, 3POINTS and other …</p>
 <dl class="field-list simple">
@@ -3559,7 +3561,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_sepplane_optim">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_sepplane_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1396-L1433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_sepplane_optim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_sepplane_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1396-L1433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_sepplane_optim" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures of a given coordination_geometry for a set of
 permutations depending on the permutation setup. Depending on the parameters of
 the LocalGeometryFinder and on the coordination geometry, different methods are called.</p>
@@ -3578,7 +3580,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_standard">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_standard</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1435-L1509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_standard" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_standard</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1435-L1509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_standard" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures for a set of permutations (whose setup depends on the coordination geometry)
 for the coordination geometry “coordination_geometry”. Standard implementation looking for the symmetry
 measures of each permutation.</p>
@@ -3594,7 +3596,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures">
-<span class="sig-name descname"><span class="pre">get_coordination_symmetry_measures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_minimum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_csms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1163-L1235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_symmetry_measures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_minimum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_csms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1163-L1235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures" title="Link to this definition"></a></dt>
 <dd><p>Get the continuous symmetry measures of the current local geometry in a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3605,7 +3607,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures_optim">
-<span class="sig-name descname"><span class="pre">get_coordination_symmetry_measures_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_minimum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_csms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1289-L1341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures_optim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_symmetry_measures_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_minimum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_csms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1289-L1341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures_optim" title="Link to this definition"></a></dt>
 <dd><p>Get the continuous symmetry measures of the current local geometry in a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3616,7 +3618,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_structure">
-<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L497-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L497-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the pymatgen Structure that has been setup for the identification of geometries (the initial one
 might have been refined/symmetrized using the SpaceGroupAnalyzer).</p>
 <dl class="field-list simple">
@@ -3629,7 +3631,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L507-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L507-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Set up the pymatgen structure for which the coordination geometries have to be identified starting from the
 lattice, the species and the coordinates.</p>
 <dl class="field-list simple">
@@ -3646,7 +3648,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_explicit_indices_local_geometry">
-<span class="sig-name descname"><span class="pre">setup_explicit_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">explicit_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1153-L1161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_explicit_indices_local_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_explicit_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">explicit_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1153-L1161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_explicit_indices_local_geometry" title="Link to this definition"></a></dt>
 <dd><p>Set up explicit indices for the local geometry, for testing purposes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3658,7 +3660,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_local_geometry">
-<span class="sig-name descname"><span class="pre">setup_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L954-L967"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_local_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L954-L967"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_local_geometry" title="Link to this definition"></a></dt>
 <dd><p>Set up the AbstractGeometry for the local geometry of site with index isite.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3672,7 +3674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_ordered_indices_local_geometry">
-<span class="sig-name descname"><span class="pre">setup_ordered_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1144-L1151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_ordered_indices_local_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_ordered_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1144-L1151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_ordered_indices_local_geometry" title="Link to this definition"></a></dt>
 <dd><p>Set up ordered indices for the local geometry, for testing purposes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3683,7 +3685,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameter">
-<span class="sig-name descname"><span class="pre">setup_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L458-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L458-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameter" title="Link to this definition"></a></dt>
 <dd><p>Setup of one specific parameter to the given value. The other parameters are unchanged. See setup_parameters
 method for the list of possible parameters.</p>
 <dl class="field-list simple">
@@ -3698,7 +3700,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameters">
-<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bva_distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_refinement</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'refined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spg_analyzer_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L422-L456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bva_distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_refinement</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'refined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spg_analyzer_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L422-L456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameters" title="Link to this definition"></a></dt>
 <dd><p>Setup of the parameters for the coordination geometry finder. A reference point for the geometries has to be
 chosen. This can be the centroid of the structure (including or excluding the atom for which the coordination
 geometry is looked for) or the atom itself. In the ‘standard’ centering_type, the reference point is the central
@@ -3722,7 +3724,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_indices_local_geometry">
-<span class="sig-name descname"><span class="pre">setup_random_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1134-L1142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_indices_local_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_random_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1134-L1142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_indices_local_geometry" title="Link to this definition"></a></dt>
 <dd><p>Set up random indices for the local geometry, for testing purposes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3733,7 +3735,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_structure">
-<span class="sig-name descname"><span class="pre">setup_random_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1115-L1132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_random_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1115-L1132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_structure" title="Link to this definition"></a></dt>
 <dd><p>Set up a purely random structure with a given coordination.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3744,7 +3746,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_structure">
-<span class="sig-name descname"><span class="pre">setup_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L468-L495"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L468-L495"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_structure" title="Link to this definition"></a></dt>
 <dd><p>Set up the structure for which the coordination geometries have to be identified. The structure is analyzed
 with the space group analyzer and a refined structure is used.</p>
 <dl class="field-list simple">
@@ -3756,7 +3758,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_test_perfect_environment">
-<span class="sig-name descname"><span class="pre">setup_test_perfect_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">randomness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_random_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mp_symbol'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'RANDOM'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_translation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L969-L1113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_test_perfect_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_test_perfect_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">randomness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_random_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mp_symbol'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'RANDOM'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_translation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L969-L1113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_test_perfect_environment" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -3776,7 +3778,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.update_nb_set_environments">
-<span class="sig-name descname"><span class="pre">update_nb_set_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recompute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L887-L952"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.update_nb_set_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_nb_set_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recompute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L887-L952"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.update_nb_set_environments" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -3796,7 +3798,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_rotation">
-<span class="sig-name descname"><span class="pre">find_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L329-L344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_rotation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L329-L344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_rotation" title="Link to this definition"></a></dt>
 <dd><p>This finds the rotation matrix that aligns the (distorted) set of points “points_distorted” with respect to the
 (perfect) set of points “points_perfect” in a least-square sense.</p>
 <dl class="field-list simple">
@@ -3815,7 +3817,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_scaling_factor">
-<span class="sig-name descname"><span class="pre">find_scaling_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rot</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L347-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_scaling_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_scaling_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rot</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L347-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_scaling_factor" title="Link to this definition"></a></dt>
 <dd><p>This finds the scaling factor between the (distorted) set of points “points_distorted” and the
 (perfect) set of points “points_perfect” in a least-square sense.</p>
 <dl class="field-list simple">
@@ -3835,7 +3837,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.symmetry_measure">
-<span class="sig-name descname"><span class="pre">symmetry_measure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L289-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.symmetry_measure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetry_measure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L289-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.symmetry_measure" title="Link to this definition"></a></dt>
 <dd><p>Computes the continuous symmetry measure of the (distorted) set of points “points_distorted” with respect to the
 (perfect) set of points “points_perfect”.</p>
 <dl class="field-list simple">
@@ -3863,7 +3865,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and possibly some fraction corresponding to these.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_geoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2096-L2395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_geoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2096-L2395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store all the information about the chemical environment of a given site for a given list of
 coordinated neighbors (internally called “cn_map”).</p>
@@ -3876,7 +3878,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.add_coord_geom">
-<span class="sig-name descname"><span class="pre">add_coord_geom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'UNKNOWN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local2perfect_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_symmetry_measures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2181-L2238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.add_coord_geom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_coord_geom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'UNKNOWN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local2perfect_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_symmetry_measures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2181-L2238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.add_coord_geom" title="Link to this definition"></a></dt>
 <dd><p>Adds a coordination geometry to the ChemicalEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3903,7 +3905,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2342-L2352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2342-L2352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the ChemicalEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3914,7 +3916,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2354-L2395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2354-L2395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the ChemicalEnvironments object from a dict representation of the ChemicalEnvironments created
 using the as_dict method.</p>
 <dl class="field-list simple">
@@ -3929,7 +3931,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.is_close_to">
-<span class="sig-name descname"><span class="pre">is_close_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2268-L2301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.is_close_to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_close_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2268-L2301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.is_close_to" title="Link to this definition"></a></dt>
 <dd><p>Whether this ChemicalEnvironments object is close to another one.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3950,7 +3952,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometries">
-<span class="sig-name descname"><span class="pre">minimum_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2152-L2179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">minimum_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2152-L2179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometries" title="Link to this definition"></a></dt>
 <dd><p>Get a list of geometries with increasing continuous symmetry measure in this ChemicalEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3967,7 +3969,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometry">
-<span class="sig-name descname"><span class="pre">minimum_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2129-L2150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">minimum_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2129-L2150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometry" title="Link to this definition"></a></dt>
 <dd><p>Get the geometry with the minimum continuous symmetry measure of this ChemicalEnvironments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3984,7 +3986,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LightStructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1342-L2093"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LightStructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1342-L2093"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store the chemical environments of a given structure obtained from a given ChemenvStrategy. Currently,
 only strategies leading to the determination of a unique environment for each site is allowed
@@ -4007,17 +4009,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DEFAULT_STATISTICS_FIELDS">
-<span class="sig-name descname"><span class="pre">DEFAULT_STATISTICS_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('anion_list',</span> <span class="pre">'anion_atom_list',</span> <span class="pre">'cation_list',</span> <span class="pre">'cation_atom_list',</span> <span class="pre">'neutral_list',</span> <span class="pre">'neutral_atom_list',</span> <span class="pre">'atom_coordination_environments_present',</span> <span class="pre">'ion_coordination_environments_present',</span> <span class="pre">'fraction_atom_coordination_environments_present',</span> <span class="pre">'fraction_ion_coordination_environments_present',</span> <span class="pre">'coordination_environments_atom_present',</span> <span class="pre">'coordination_environments_ion_present')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DEFAULT_STATISTICS_FIELDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_STATISTICS_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('anion_list',</span> <span class="pre">'anion_atom_list',</span> <span class="pre">'cation_list',</span> <span class="pre">'cation_atom_list',</span> <span class="pre">'neutral_list',</span> <span class="pre">'neutral_atom_list',</span> <span class="pre">'atom_coordination_environments_present',</span> <span class="pre">'ion_coordination_environments_present',</span> <span class="pre">'fraction_atom_coordination_environments_present',</span> <span class="pre">'fraction_ion_coordination_environments_present',</span> <span class="pre">'coordination_environments_atom_present',</span> <span class="pre">'coordination_environments_ion_present')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DEFAULT_STATISTICS_FIELDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DELTA_MAX_OXIDATION_STATE">
-<span class="sig-name descname"><span class="pre">DELTA_MAX_OXIDATION_STATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DELTA_MAX_OXIDATION_STATE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DELTA_MAX_OXIDATION_STATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DELTA_MAX_OXIDATION_STATE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1365-L1472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1365-L1472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Class used to store a given set of neighbors of a given site (based on a list of sites, the voronoi
 container is not part of the LightStructureEnvironments object).</p>
@@ -4034,13 +4036,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1442-L1447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1442-L1447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of the NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1449-L1472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1449-L1472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the NeighborsSet algorithm from its JSON-serializable dict representation, together with
 the structure and all the possible neighbors sites.</p>
 <p>As an inner (nested) class, the NeighborsSet is not supposed to be used anywhere else that inside the
@@ -4062,25 +4064,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_coords" title="Link to this definition"></a></dt>
 <dd><p>Coordinates of neighbors for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_indices_and_images">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_indices_and_images</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_indices_and_images" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_indices_and_images</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_indices_and_images" title="Link to this definition"></a></dt>
 <dd><p>List of indices and images with respect to the original unit cell sites for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites" title="Link to this definition"></a></dt>
 <dd><p>Neighbors for this NeighborsSet as pymatgen Sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites_and_indices">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites_and_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites_and_indices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites_and_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites_and_indices" title="Link to this definition"></a></dt>
 <dd><p>List of neighbors for this NeighborsSet as pymatgen Sites and their index in the original structure.</p>
 </dd></dl>
 
@@ -4088,7 +4090,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2011-L2042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2011-L2042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Bson-serializable representation of the LightStructureEnvironments object.</p>
@@ -4101,7 +4103,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.clear_environments">
-<span class="sig-name descname"><span class="pre">clear_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1929-L1950"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.clear_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clear_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1929-L1950"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.clear_environments" title="Link to this definition"></a></dt>
 <dd><p>Get the clear environments in the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4118,7 +4120,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion">
-<span class="sig-name descname"><span class="pre">contains_only_one_anion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anion</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1843-L1853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contains_only_one_anion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anion</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1843-L1853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion" title="Link to this definition"></a></dt>
 <dd><p>Whether this LightStructureEnvironments concerns a structure with only one given anion type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4135,7 +4137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion_atom">
-<span class="sig-name descname"><span class="pre">contains_only_one_anion_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anion_atom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1829-L1841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contains_only_one_anion_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anion_atom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1829-L1841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion_atom" title="Link to this definition"></a></dt>
 <dd><p>Whether this LightStructureEnvironments concerns a structure with only one given anion atom type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4152,7 +4154,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.environments_identified">
-<span class="sig-name descname"><span class="pre">environments_identified</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1970-L1976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.environments_identified" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">environments_identified</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1970-L1976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.environments_identified" title="Link to this definition"></a></dt>
 <dd><p>Get the set of environments identified in this structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4166,7 +4168,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2044-L2093"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2044-L2093"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the LightStructureEnvironments object from a dict representation of the
 LightStructureEnvironments created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -4181,7 +4183,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_structure_environments">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1506-L1600"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_structure_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1506-L1600"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_structure_environments" title="Link to this definition"></a></dt>
 <dd><p>Construct a LightStructureEnvironments object from a strategy and a StructureEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4201,7 +4203,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_allces">
-<span class="sig-name descname"><span class="pre">get_site_info_for_specie_allces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1775-L1807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_allces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_info_for_specie_allces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1775-L1807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_allces" title="Link to this definition"></a></dt>
 <dd><p>Get list of indices that have the given specie.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4225,7 +4227,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_ce">
-<span class="sig-name descname"><span class="pre">get_site_info_for_specie_ce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1747-L1773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_ce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_info_for_specie_ce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1747-L1773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_ce" title="Link to this definition"></a></dt>
 <dd><p>Get list of indices that have the given specie with a given Coordination environment.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4250,7 +4252,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_statistics">
-<span class="sig-name descname"><span class="pre">get_statistics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">statistics_fields</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('anion_list',</span> <span class="pre">'anion_atom_list',</span> <span class="pre">'cation_list',</span> <span class="pre">'cation_atom_list',</span> <span class="pre">'neutral_list',</span> <span class="pre">'neutral_atom_list',</span> <span class="pre">'atom_coordination_environments_present',</span> <span class="pre">'ion_coordination_environments_present',</span> <span class="pre">'fraction_atom_coordination_environments_present',</span> <span class="pre">'fraction_ion_coordination_environments_present',</span> <span class="pre">'coordination_environments_atom_present',</span> <span class="pre">'coordination_environments_ion_present')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bson_compatible</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1809-L1827"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_statistics" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_statistics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">statistics_fields</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('anion_list',</span> <span class="pre">'anion_atom_list',</span> <span class="pre">'cation_list',</span> <span class="pre">'cation_atom_list',</span> <span class="pre">'neutral_list',</span> <span class="pre">'neutral_atom_list',</span> <span class="pre">'atom_coordination_environments_present',</span> <span class="pre">'ion_coordination_environments_present',</span> <span class="pre">'fraction_atom_coordination_environments_present',</span> <span class="pre">'fraction_ion_coordination_environments_present',</span> <span class="pre">'coordination_environments_atom_present',</span> <span class="pre">'coordination_environments_ion_present')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bson_compatible</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1809-L1827"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_statistics" title="Link to this definition"></a></dt>
 <dd><p>Get the statistics of environments for this structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4270,13 +4272,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.setup_statistic_lists">
-<span class="sig-name descname"><span class="pre">setup_statistic_lists</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1602-L1745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.setup_statistic_lists" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_statistic_lists</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1602-L1745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.setup_statistic_lists" title="Link to this definition"></a></dt>
 <dd><p>Set up the statistics of environments for this LightStructureEnvironments.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_contains_environment">
-<span class="sig-name descname"><span class="pre">site_contains_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1855-L1868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_contains_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site_contains_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1855-L1868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_contains_environment" title="Link to this definition"></a></dt>
 <dd><p>Whether a given site contains a given coordination environment.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4296,7 +4298,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_has_clear_environment">
-<span class="sig-name descname"><span class="pre">site_has_clear_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1870-L1902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_has_clear_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site_has_clear_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1870-L1902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_has_clear_environment" title="Link to this definition"></a></dt>
 <dd><p>Whether a given site has a “clear” environments.</p>
 <p>A “clear” environment is somewhat arbitrary. You can pass (multiple) conditions, e.g. the environment should
 have a continuous symmetry measure lower than this, a fraction higher than that, …</p>
@@ -4318,7 +4320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_contains_atom_environment">
-<span class="sig-name descname"><span class="pre">structure_contains_atom_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1952-L1968"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_contains_atom_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_contains_atom_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1952-L1968"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_contains_atom_environment" title="Link to this definition"></a></dt>
 <dd><p>Checks whether the structure contains a given atom in a given environment.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4338,7 +4340,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_has_clear_environments">
-<span class="sig-name descname"><span class="pre">structure_has_clear_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_none</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_empty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1904-L1927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_has_clear_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_has_clear_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_none</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_empty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1904-L1927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_has_clear_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether all sites in a structure have “clear” environments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4359,7 +4361,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>True if the coordination environments are uniquely determined.</p>
 </dd></dl>
 
@@ -4367,7 +4369,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voronoi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L43-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voronoi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L43-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store the chemical environments of a given structure.</p>
 <p>Constructor for the StructureEnvironments object.</p>
@@ -4387,12 +4389,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.AC">
-<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.AC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.AC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_voronoi_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sources</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L48-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_voronoi_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sources</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L48-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store a given set of neighbors of a given site (based on the detailed_voronoi).</p>
 <p>Constructor for NeighborsSet.</p>
@@ -4411,7 +4413,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.add_source">
-<span class="sig-name descname"><span class="pre">add_source</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L339-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.add_source" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_source</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L339-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.add_source" title="Link to this definition"></a></dt>
 <dd><p>Add a source to this NeighborsSet.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4422,43 +4424,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angle_plateau">
-<span class="sig-name descname"><span class="pre">angle_plateau</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L197-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angle_plateau" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">angle_plateau</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L197-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angle_plateau" title="Link to this definition"></a></dt>
 <dd><p>Get the angles plateau’s for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angles">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angles</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angles" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angles</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angles" title="Link to this definition"></a></dt>
 <dd><p>Angles for each neighbor in this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L368-L374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L368-L374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of the NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.coords" title="Link to this definition"></a></dt>
 <dd><p>Coordinates of the current central atom and its neighbors for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distance_plateau">
-<span class="sig-name descname"><span class="pre">distance_plateau</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L181-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distance_plateau" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance_plateau</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L181-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distance_plateau" title="Link to this definition"></a></dt>
 <dd><p>Get the distances plateau’s for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distances">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distances</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distances" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distances</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distances" title="Link to this definition"></a></dt>
 <dd><p>Distances to each neighbor in this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L376-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L376-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the NeighborsSet algorithm from its JSON-serializable dict representation, together with
 the structure and the DetailedVoronoiContainer.</p>
 <p>As an inner (nested) class, the NeighborsSet is not supposed to be used anywhere else that inside the
@@ -4481,7 +4483,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.get_neighb_voronoi_indices">
-<span class="sig-name descname"><span class="pre">get_neighb_voronoi_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L84-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.get_neighb_voronoi_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighb_voronoi_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L84-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.get_neighb_voronoi_indices" title="Link to this definition"></a></dt>
 <dd><p>Get indices in the detailed_voronoi corresponding to the current permutation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4498,56 +4500,56 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.info">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.info" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.info" title="Link to this definition"></a></dt>
 <dd><p>Summarized information about this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coords" title="Link to this definition"></a></dt>
 <dd><p>Coordinates of neighbors for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coordsOpt">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coordsOpt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coordsOpt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coordsOpt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coordsOpt" title="Link to this definition"></a></dt>
 <dd><p>Optimized access to the coordinates of neighbors for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites" title="Link to this definition"></a></dt>
 <dd><p>Neighbors for this NeighborsSet as pymatgen Sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites_and_indices">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites_and_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites_and_indices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites_and_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites_and_indices" title="Link to this definition"></a></dt>
 <dd><p>List of neighbors for this NeighborsSet as pymatgen Sites and their index in the original structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_angles">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_angles</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_angles" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_angles</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_angles" title="Link to this definition"></a></dt>
 <dd><p>Normalized angles for each neighbor in this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_distances">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_distances</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_distances" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_distances</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_distances" title="Link to this definition"></a></dt>
 <dd><p>Normalized distances to each neighbor in this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.source">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">source</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.source" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">source</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.source" title="Link to this definition"></a></dt>
 <dd><p>Returns the source of this NeighborsSet (how it was generated, e.g. from which Voronoi
 cutoffs, or from hints).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.voronoi_grid_surface_points">
-<span class="sig-name descname"><span class="pre">voronoi_grid_surface_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_origins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'DO_NOTHING'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L217-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.voronoi_grid_surface_points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voronoi_grid_surface_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_origins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'DO_NOTHING'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L217-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.voronoi_grid_surface_points" title="Link to this definition"></a></dt>
 <dd><p>Get the surface points in the Voronoi grid for this neighbor from the sources.
 The general shape of the points should look like a staircase such as in the following figure :</p>
 <blockquote>
@@ -4596,7 +4598,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.add_neighbors_set">
-<span class="sig-name descname"><span class="pre">add_neighbors_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L524-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.add_neighbors_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_neighbors_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L524-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.add_neighbors_set" title="Link to this definition"></a></dt>
 <dd><p>Adds a neighbor set to the list of neighbors sets for this site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4610,7 +4612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1220-L1270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1220-L1270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the StructureEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4621,7 +4623,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.differences_wrt">
-<span class="sig-name descname"><span class="pre">differences_wrt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1045-L1191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.differences_wrt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">differences_wrt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1045-L1191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.differences_wrt" title="Link to this definition"></a></dt>
 <dd><p>Get differences found in the current StructureEnvironments with respect to another StructureEnvironments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4635,7 +4637,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1272-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1272-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the StructureEnvironments object from a dict representation of the StructureEnvironments created
 using the as_dict method.</p>
 <dl class="field-list simple">
@@ -4650,7 +4652,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_coordination_environments">
-<span class="sig-name descname"><span class="pre">get_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L583-L602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L583-L602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Get the ChemicalEnvironments for a given site, coordination and neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4668,7 +4670,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm">
-<span class="sig-name descname"><span class="pre">get_csm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L604-L621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_csm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L604-L621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm" title="Link to this definition"></a></dt>
 <dd><p>Get the continuous symmetry measure for a given site in the given coordination environment.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4685,7 +4687,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm_and_maps">
-<span class="sig-name descname"><span class="pre">get_csm_and_maps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Figure</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Axes</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L659-L790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm_and_maps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_csm_and_maps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Figure</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Axes</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L659-L790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm_and_maps" title="Link to this definition"></a></dt>
 <dd><p>Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the
 chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure
 as the value for the color of that distfactor/angfactor set.</p>
@@ -4706,7 +4708,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csms">
-<span class="sig-name descname"><span class="pre">get_csms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L623-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_csms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L623-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csms" title="Link to this definition"></a></dt>
 <dd><p>Get the continuous symmetry measure(s) of site with index isite with respect to the
 perfect coordination environment with mp_symbol. For some environments, a given mp_symbol might not
 be available (if there is no voronoi parameters leading to a number of neighbors corresponding to
@@ -4731,7 +4733,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_environments_figure">
-<span class="sig-name descname"><span class="pre">get_environments_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L792-L973"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_environments_figure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_environments_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L792-L973"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_environments_figure" title="Link to this definition"></a></dt>
 <dd><p>Plotting of the coordination environments of a given site for all the distfactor/angfactor regions. The
 chemical environments with the lowest continuous symmetry measure is shown for each distfactor/angfactor
 region as the value for the color of that distfactor/angfactor region (using a colormap).</p>
@@ -4761,7 +4763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.init_neighbors_sets">
-<span class="sig-name descname"><span class="pre">init_neighbors_sets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L440-L522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.init_neighbors_sets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">init_neighbors_sets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L440-L522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.init_neighbors_sets" title="Link to this definition"></a></dt>
 <dd><p>Initialize the list of neighbors sets for the current site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4778,7 +4780,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_csm_and_maps">
-<span class="sig-name descname"><span class="pre">plot_csm_and_maps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L643-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_csm_and_maps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_csm_and_maps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L643-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_csm_and_maps" title="Link to this definition"></a></dt>
 <dd><p>Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the
 chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure
 as the value for the color of that distfactor/angfactor set.</p>
@@ -4794,7 +4796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_environments">
-<span class="sig-name descname"><span class="pre">plot_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L975-L1010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L975-L1010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_environments" title="Link to this definition"></a></dt>
 <dd><p>Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the
 chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure
 as the value for the color of that distfactor/angfactor set.</p>
@@ -4817,7 +4819,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.save_environments_figure">
-<span class="sig-name descname"><span class="pre">save_environments_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">imagename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'image.png'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1012-L1043"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.save_environments_figure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_environments_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">imagename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'image.png'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1012-L1043"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.save_environments_figure" title="Link to this definition"></a></dt>
 <dd><p>Save the environments figure to a given file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4838,7 +4840,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_coordination_environments">
-<span class="sig-name descname"><span class="pre">update_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L546-L569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L546-L569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Updates the coordination environment for this site, coordination and neighbor set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4854,7 +4856,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_site_info">
-<span class="sig-name descname"><span class="pre">update_site_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L571-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_site_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_site_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L571-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_site_info" title="Link to this definition"></a></dt>
 <dd><p>Update information about this site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4874,7 +4876,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the object used to describe the possible bonded atoms based on a Voronoi analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DetailedVoronoiContainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_list2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_distance_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximum_distance_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_angle_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L66-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DetailedVoronoiContainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_list2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_distance_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximum_distance_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_angle_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L66-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store the full Voronoi of a given structure.</p>
 <p>Constructor for the VoronoiContainer object. Either a structure is given, in which case the Voronoi is
@@ -4900,12 +4902,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.AC">
-<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.AC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.AC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L914-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L914-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the VoronoiContainer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4916,22 +4918,22 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_angle_tolerance">
-<span class="sig-name descname"><span class="pre">default_normalized_angle_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_angle_tolerance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">default_normalized_angle_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_angle_tolerance" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_distance_tolerance">
-<span class="sig-name descname"><span class="pre">default_normalized_distance_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_distance_tolerance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">default_normalized_distance_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_distance_tolerance" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_voronoi_cutoff">
-<span class="sig-name descname"><span class="pre">default_voronoi_cutoff</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_voronoi_cutoff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">default_voronoi_cutoff</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_voronoi_cutoff" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L936-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L936-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the VoronoiContainer object from a dict representation of the VoronoiContainer created using
 the as_dict method.</p>
 <dl class="field-list simple">
@@ -4946,7 +4948,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_rdf_figure">
-<span class="sig-name descname"><span class="pre">get_rdf_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L778-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_rdf_figure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rdf_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L778-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_rdf_figure" title="Link to this definition"></a></dt>
 <dd><p>Get the Radial Distribution Figure for a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4968,7 +4970,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_sadf_figure">
-<span class="sig-name descname"><span class="pre">get_sadf_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L827-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_sadf_figure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sadf_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L827-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_sadf_figure" title="Link to this definition"></a></dt>
 <dd><p>Get the Solid Angle Distribution Figure for a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4990,7 +4992,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.is_close_to">
-<span class="sig-name descname"><span class="pre">is_close_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L707-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.is_close_to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_close_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L707-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.is_close_to" title="Link to this definition"></a></dt>
 <dd><p>Whether two DetailedVoronoiContainer objects are close to each other.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5011,7 +5013,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces">
-<span class="sig-name descname"><span class="pre">maps_and_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L535-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">maps_and_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L535-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces" title="Link to this definition"></a></dt>
 <dd><p>Get the different surfaces and their cn_map corresponding to the different distance-angle cutoffs
 for a given site.</p>
 <dl class="field-list simple">
@@ -5031,7 +5033,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces_bounded">
-<span class="sig-name descname"><span class="pre">maps_and_surfaces_bounded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L579-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces_bounded" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">maps_and_surfaces_bounded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L579-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces_bounded" title="Link to this definition"></a></dt>
 <dd><p>Get the different surfaces (using boundaries) and their cn_map corresponding to the different
 distance-angle cutoffs for a given site.</p>
 <dl class="field-list simple">
@@ -5050,7 +5052,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors">
-<span class="sig-name descname"><span class="pre">neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distfactor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angfactor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L612-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distfactor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angfactor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L612-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site corresponding to a given distance and angle factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5069,7 +5071,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces">
-<span class="sig-name descname"><span class="pre">neighbors_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L412-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">neighbors_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L412-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces" title="Link to this definition"></a></dt>
 <dd><p>Get the different surfaces corresponding to the different distance-angle cutoffs for a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5087,7 +5089,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces_bounded">
-<span class="sig-name descname"><span class="pre">neighbors_surfaces_bounded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L436-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces_bounded" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">neighbors_surfaces_bounded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L436-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces_bounded" title="Link to this definition"></a></dt>
 <dd><p>Get the different surfaces (using boundaries) corresponding to the different distance-angle cutoffs
 for a given site.</p>
 <dl class="field-list simple">
@@ -5105,7 +5107,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_neighbors_distances_and_angles">
-<span class="sig-name descname"><span class="pre">setup_neighbors_distances_and_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L195-L342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_neighbors_distances_and_angles" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_neighbors_distances_and_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L195-L342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_neighbors_distances_and_angles" title="Link to this definition"></a></dt>
 <dd><p>Initialize the angle and distance separations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5116,7 +5118,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_voronoi_list">
-<span class="sig-name descname"><span class="pre">setup_voronoi_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L128-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_voronoi_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_voronoi_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L128-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_voronoi_list" title="Link to this definition"></a></dt>
 <dd><p>Set up of the voronoi list of neighbors by calling qhull.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5133,7 +5135,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.to_bson_voronoi_list2">
-<span class="sig-name descname"><span class="pre">to_bson_voronoi_list2</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L889-L912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.to_bson_voronoi_list2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_bson_voronoi_list2</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L889-L912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.to_bson_voronoi_list2" title="Link to this definition"></a></dt>
 <dd><p>Transforms the voronoi_list into a vlist + bson_nb_voro_list, that are BSON-encodable.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -5144,7 +5146,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.voronoi_parameters_bounds_and_limits">
-<span class="sig-name descname"><span class="pre">voronoi_parameters_bounds_and_limits</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L647-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.voronoi_parameters_bounds_and_limits" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voronoi_parameters_bounds_and_limits</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L647-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.voronoi_parameters_bounds_and_limits" title="Link to this definition"></a></dt>
 <dd><p>Get the different boundaries and limits of the distance and angle factors for the given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5164,7 +5166,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.from_bson_voronoi_list2">
-<span class="sig-name descname"><span class="pre">from_bson_voronoi_list2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bson_nb_voro_list2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L36-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.from_bson_voronoi_list2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">from_bson_voronoi_list2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bson_nb_voro_list2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L36-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.from_bson_voronoi_list2" title="Link to this definition"></a></dt>
 <dd><p>Get the voronoi_list needed for the VoronoiContainer object from a BSON-encoded voronoi_list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.analysis.chemenv.html b/docs/pymatgen.analysis.chemenv.html
index b7ba88dc84a..397c536da3f 100644
--- a/docs/pymatgen.analysis.chemenv.html
+++ b/docs/pymatgen.analysis.chemenv.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.chemenv package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.chemenv package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.chemenv.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
diff --git a/docs/pymatgen.analysis.chemenv.utils.html b/docs/pymatgen.analysis.chemenv.utils.html
index 38f3ed45a29..8fb61db182a 100644
--- a/docs/pymatgen.analysis.chemenv.utils.html
+++ b/docs/pymatgen.analysis.chemenv.utils.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.chemenv.utils package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.chemenv.utils package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.chemenv.utils.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -276,7 +278,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the classes for configuration of the chemenv package.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemEnvConfig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">package_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L25-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemEnvConfig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">package_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L25-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store the configuration of the chemenv package:
 - Materials project access
@@ -289,12 +291,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS">
-<span class="sig-name descname"><span class="pre">DEFAULT_PACKAGE_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'default_max_distance_factor':</span> <span class="pre">1.5,</span> <span class="pre">'default_strategy':</span> <span class="pre">{'strategy':</span> <span class="pre">'SimplestChemenvStrategy',</span> <span class="pre">'strategy_options':</span> <span class="pre">{'additional_condition':</span> <span class="pre">1,</span> <span class="pre">'angle_cutoff':</span> <span class="pre">0.3,</span> <span class="pre">'continuous_symmetry_measure_cutoff':</span> <span class="pre">10,</span> <span class="pre">'distance_cutoff':</span> <span class="pre">1.4}}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/chemenv_config.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_PACKAGE_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'default_max_distance_factor':</span> <span class="pre">1.5,</span> <span class="pre">'default_strategy':</span> <span class="pre">{'strategy':</span> <span class="pre">'SimplestChemenvStrategy',</span> <span class="pre">'strategy_options':</span> <span class="pre">{'additional_condition':</span> <span class="pre">1,</span> <span class="pre">'angle_cutoff':</span> <span class="pre">0.3,</span> <span class="pre">'continuous_symmetry_measure_cutoff':</span> <span class="pre">10,</span> <span class="pre">'distance_cutoff':</span> <span class="pre">1.4}}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/chemenv_config.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.auto_load">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">auto_load</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.auto_load" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">auto_load</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.auto_load" title="Link to this definition"></a></dt>
 <dd><p>Autoload options.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -305,19 +307,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.has_materials_project_access">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_materials_project_access</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/chemenv_config.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.has_materials_project_access" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_materials_project_access</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/chemenv_config.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.has_materials_project_access" title="Link to this definition"></a></dt>
 <dd><p>Whether MP access is enabled.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.package_options_description">
-<span class="sig-name descname"><span class="pre">package_options_description</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L126-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.package_options_description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">package_options_description</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L126-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.package_options_description" title="Link to this definition"></a></dt>
 <dd><p>Describe package options.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.save">
-<span class="sig-name descname"><span class="pre">save</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L138-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.save" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L138-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.save" title="Link to this definition"></a></dt>
 <dd><p>Save the options.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -328,13 +330,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup">
-<span class="sig-name descname"><span class="pre">setup</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L62-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L62-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup" title="Link to this definition"></a></dt>
 <dd><p>Setup the class.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup_package_options">
-<span class="sig-name descname"><span class="pre">setup_package_options</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L95-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup_package_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_package_options</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L95-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup_package_options" title="Link to this definition"></a></dt>
 <dd><p>Setup the package options.</p>
 </dd></dl>
 
@@ -346,7 +348,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the error classes for the chemenv package.</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">msg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L14-L29"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">msg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L14-L29"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Abstract class for Chemenv errors.</p>
 <dl class="field-list simple">
@@ -362,7 +364,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.ChemenvError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L74-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.ChemenvError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L74-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.ChemenvError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Chemenv error.</p>
 <dl class="field-list simple">
@@ -378,7 +380,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.EquivalentSiteSearchError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EquivalentSiteSearchError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L46-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.EquivalentSiteSearchError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EquivalentSiteSearchError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L46-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.EquivalentSiteSearchError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvError</span></code></a></p>
 <p>Equivalent site search error.</p>
 <dl class="field-list simple">
@@ -390,7 +392,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.NeighborsNotComputedChemenvError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsNotComputedChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L32-L43"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.NeighborsNotComputedChemenvError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsNotComputedChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L32-L43"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.NeighborsNotComputedChemenvError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvError</span></code></a></p>
 <p>Neighbors not computed error.</p>
 <dl class="field-list simple">
@@ -402,7 +404,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.SolidAngleError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SolidAngleError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cosinus</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L60-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.SolidAngleError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SolidAngleError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cosinus</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L60-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.SolidAngleError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvError</span></code></a></p>
 <p>Solid angle error.</p>
 <dl class="field-list simple">
@@ -418,7 +420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some utility functions and classes that are used in the chemenv package.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coefficients</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L621-L1149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coefficients</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L621-L1149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Describe a plane.</p>
 <p>Initialize a plane from the 4 coefficients a, b, c and d of ax + by + cz + d = 0.</p>
@@ -429,60 +431,60 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.TEST_2D_POINTS">
-<span class="sig-name descname"><span class="pre">TEST_2D_POINTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(array([0.,</span> <span class="pre">0.]),</span> <span class="pre">array([1.,</span> <span class="pre">0.]),</span> <span class="pre">array([0.,</span> <span class="pre">1.]),</span> <span class="pre">array([-1.,</span>&#160; <span class="pre">0.]),</span> <span class="pre">array([</span> <span class="pre">0.,</span> <span class="pre">-1.]),</span> <span class="pre">array([0.,</span> <span class="pre">2.]),</span> <span class="pre">array([2.,</span> <span class="pre">0.]),</span> <span class="pre">array([</span> <span class="pre">0.,</span> <span class="pre">-2.]),</span> <span class="pre">array([-2.,</span>&#160; <span class="pre">0.]),</span> <span class="pre">array([1.,</span> <span class="pre">1.]),</span> <span class="pre">array([2.,</span> <span class="pre">2.]),</span> <span class="pre">array([-1.,</span> <span class="pre">-1.]),</span> <span class="pre">array([-2.,</span> <span class="pre">-2.]),</span> <span class="pre">array([1.,</span> <span class="pre">2.]),</span> <span class="pre">array([</span> <span class="pre">1.,</span> <span class="pre">-2.]),</span> <span class="pre">array([-1.,</span>&#160; <span class="pre">2.]),</span> <span class="pre">array([-1.,</span> <span class="pre">-2.]),</span> <span class="pre">array([2.,</span> <span class="pre">1.]),</span> <span class="pre">array([</span> <span class="pre">2.,</span> <span class="pre">-1.]),</span> <span class="pre">array([-2.,</span>&#160; <span class="pre">1.]),</span> <span class="pre">array([-2.,</span> <span class="pre">-1.]))</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.TEST_2D_POINTS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">TEST_2D_POINTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(array([0.,</span> <span class="pre">0.]),</span> <span class="pre">array([1.,</span> <span class="pre">0.]),</span> <span class="pre">array([0.,</span> <span class="pre">1.]),</span> <span class="pre">array([-1.,</span>&#160; <span class="pre">0.]),</span> <span class="pre">array([</span> <span class="pre">0.,</span> <span class="pre">-1.]),</span> <span class="pre">array([0.,</span> <span class="pre">2.]),</span> <span class="pre">array([2.,</span> <span class="pre">0.]),</span> <span class="pre">array([</span> <span class="pre">0.,</span> <span class="pre">-2.]),</span> <span class="pre">array([-2.,</span>&#160; <span class="pre">0.]),</span> <span class="pre">array([1.,</span> <span class="pre">1.]),</span> <span class="pre">array([2.,</span> <span class="pre">2.]),</span> <span class="pre">array([-1.,</span> <span class="pre">-1.]),</span> <span class="pre">array([-2.,</span> <span class="pre">-2.]),</span> <span class="pre">array([1.,</span> <span class="pre">2.]),</span> <span class="pre">array([</span> <span class="pre">1.,</span> <span class="pre">-2.]),</span> <span class="pre">array([-1.,</span>&#160; <span class="pre">2.]),</span> <span class="pre">array([-1.,</span> <span class="pre">-2.]),</span> <span class="pre">array([2.,</span> <span class="pre">1.]),</span> <span class="pre">array([</span> <span class="pre">2.,</span> <span class="pre">-1.]),</span> <span class="pre">array([-2.,</span>&#160; <span class="pre">1.]),</span> <span class="pre">array([-2.,</span> <span class="pre">-1.]))</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.TEST_2D_POINTS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.a">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.a" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.a" title="Link to this definition"></a></dt>
 <dd><p>Coefficient a of the plane.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.abcd">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">abcd</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.abcd" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">abcd</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.abcd" title="Link to this definition"></a></dt>
 <dd><p>A tuple with the plane coefficients.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.b">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.b" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.b" title="Link to this definition"></a></dt>
 <dd><p>Coefficient b of the plane.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.c">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.c" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.c" title="Link to this definition"></a></dt>
 <dd><p>Coefficient c of the plane.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.coefficients">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.coefficients" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.coefficients" title="Link to this definition"></a></dt>
 <dd><p>A copy of the plane coefficients as a numpy array.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.crosses_origin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">crosses_origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.crosses_origin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">crosses_origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.crosses_origin" title="Link to this definition"></a></dt>
 <dd><p>Whether this plane crosses the origin (i.e. coefficient d is 0.0).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.d">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.d" title="Link to this definition"></a></dt>
 <dd><p>Coefficient d of the plane.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_origin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_to_origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_origin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_to_origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_origin" title="Link to this definition"></a></dt>
 <dd><p>Distance of the plane to the origin.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_point">
-<span class="sig-name descname"><span class="pre">distance_to_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L779-L788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance_to_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L779-L788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_point" title="Link to this definition"></a></dt>
 <dd><p>Compute the absolute distance from the plane to the point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -496,7 +498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances">
-<span class="sig-name descname"><span class="pre">distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L790-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L790-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances" title="Link to this definition"></a></dt>
 <dd><p>Compute the distances from the plane to each of the points. Positive distances are on
 the side of the normal of the plane while negative distances are on the other side.</p>
 <dl class="field-list simple">
@@ -512,7 +514,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_groups">
-<span class="sig-name descname"><span class="pre">distances_indices_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L823-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_groups" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distances_indices_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L823-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_groups" title="Link to this definition"></a></dt>
 <dd><p>Compute the distances from the plane to each of the points. Positive distances are on the side of the
 normal of the plane while negative distances are on the other side. Indices sorting the points from closest
 to furthest is also computed. Grouped indices are also given, for which indices of the distances that are
@@ -539,7 +541,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_sorted">
-<span class="sig-name descname"><span class="pre">distances_indices_sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L803-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_sorted" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distances_indices_sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L803-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_sorted" title="Link to this definition"></a></dt>
 <dd><p>Compute the distances from the plane to each of the points. Positive distances are
 on the side of the normal of the plane while negative distances are on the other
 side. Indices sorting the points from closest to furthest is also computed.</p>
@@ -560,7 +562,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_error">
-<span class="sig-name descname"><span class="pre">fit_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'least_square_distance'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L925-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'least_square_distance'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L925-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_error" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the error for a list of points with respect to this plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -577,7 +579,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_least_square_distance_error">
-<span class="sig-name descname"><span class="pre">fit_least_square_distance_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L941-L950"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_least_square_distance_error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_least_square_distance_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L941-L950"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_least_square_distance_error" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the sum of squared distances error for a list of points with respect to this plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -591,7 +593,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_maximum_distance_error">
-<span class="sig-name descname"><span class="pre">fit_maximum_distance_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L952-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_maximum_distance_error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_maximum_distance_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L952-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_maximum_distance_error" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the max distance error for a list of points with respect to this plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -605,7 +607,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_2points_and_origin">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_2points_and_origin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1003-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_2points_and_origin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_2points_and_origin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1003-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_2points_and_origin" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from two points and the origin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -622,7 +624,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_3points">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_3points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1016-L1035"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_3points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_3points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1016-L1035"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_3points" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from three points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -640,7 +642,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_coefficients">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_coefficients</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1136-L1149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_coefficients" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_coefficients</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1136-L1149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_coefficients" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from its coefficients.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -659,7 +661,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'least_square_distance'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1037-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'least_square_distance'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1037-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from a list of points.</p>
 <p>If the number of points is larger than 3, will use a least square fitting or max distance fitting.</p>
 <dl class="field-list simple">
@@ -677,7 +679,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_least_square_distance">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints_least_square_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1061-L1085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_least_square_distance" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints_least_square_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1061-L1085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_least_square_distance" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from a list of points using a least square fitting procedure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -691,7 +693,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_maximum_distance">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints_maximum_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1106-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_maximum_distance" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints_maximum_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1106-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_maximum_distance" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from a list of points using a max distance fitting procedure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -705,7 +707,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.indices_separate">
-<span class="sig-name descname"><span class="pre">indices_separate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_tolerance</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L753-L777"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.indices_separate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">indices_separate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_tolerance</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L753-L777"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.indices_separate" title="Link to this definition"></a></dt>
 <dd><p>Get three lists containing the indices of the points lying on one side of the plane, on the plane
 and on the other side of the plane. The dist_tolerance parameter controls the tolerance to which a point
 is considered to lie on the plane or not (distance to the plane).</p>
@@ -726,7 +728,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.init_3points">
-<span class="sig-name descname"><span class="pre">init_3points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">non_zeros</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zeros</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L682-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.init_3points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">init_3points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">non_zeros</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zeros</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L682-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.init_3points" title="Link to this definition"></a></dt>
 <dd><p>Initialize three random points on this plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -740,7 +742,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_list">
-<span class="sig-name descname"><span class="pre">is_in_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L741-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_in_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L741-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_list" title="Link to this definition"></a></dt>
 <dd><p>Checks whether the plane is identical to one of the Planes in the plane_list list of Planes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -757,7 +759,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_plane">
-<span class="sig-name descname"><span class="pre">is_in_plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_tolerance</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L716-L727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_plane" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_in_plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_tolerance</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L716-L727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_plane" title="Link to this definition"></a></dt>
 <dd><p>Determines if point pp is in the plane within the tolerance dist_tolerance.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -777,7 +779,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_same_plane_as">
-<span class="sig-name descname"><span class="pre">is_same_plane_as</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L729-L739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_same_plane_as" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_same_plane_as</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L729-L739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_same_plane_as" title="Link to this definition"></a></dt>
 <dd><p>Checks whether the plane is identical to another Plane “plane”.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -794,7 +796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.orthonormal_vectors">
-<span class="sig-name descname"><span class="pre">orthonormal_vectors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L868-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.orthonormal_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orthonormal_vectors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L868-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.orthonormal_vectors" title="Link to this definition"></a></dt>
 <dd><p>Get a list of three orthogonal vectors, the two first being parallel to the plane and the
 third one is the normal vector of the plane.</p>
 <dl class="field-list simple">
@@ -809,7 +811,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.perpendicular_bisector">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">perpendicular_bisector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1087-L1104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.perpendicular_bisector" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">perpendicular_bisector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1087-L1104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.perpendicular_bisector" title="Link to this definition"></a></dt>
 <dd><p>Initialize a plane from the perpendicular bisector of two points.</p>
 <p>The perpendicular bisector of two points is the plane perpendicular to the vector joining these two points
 and passing through the middle of the segment joining the two points.</p>
@@ -828,7 +830,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim">
-<span class="sig-name descname"><span class="pre">project_and_to2dim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_center</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L896-L923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">project_and_to2dim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_center</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L896-L923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim" title="Link to this definition"></a></dt>
 <dd><p>Projects the list of points pps to the plane and changes the basis from 3D to the 2D basis of the plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -842,7 +844,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim_ordered_indices">
-<span class="sig-name descname"><span class="pre">project_and_to2dim_ordered_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_center</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L882-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim_ordered_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">project_and_to2dim_ordered_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_center</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L882-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim_ordered_indices" title="Link to this definition"></a></dt>
 <dd><p>Projects each points in the point list pps on plane and returns the indices that would sort the
 list of projected points in anticlockwise order.</p>
 <dl class="field-list simple">
@@ -857,7 +859,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.projectionpoints">
-<span class="sig-name descname"><span class="pre">projectionpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L856-L866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.projectionpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projectionpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L856-L866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.projectionpoints" title="Link to this definition"></a></dt>
 <dd><p>Projects each points in the point list pps on plane and returns the list of projected points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -873,7 +875,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort">
-<span class="sig-name descname"><span class="pre">anticlockwise_sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L513-L530"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">anticlockwise_sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L513-L530"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort" title="Link to this definition"></a></dt>
 <dd><p>Sort a list of 2D points in anticlockwise order.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -887,7 +889,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort_indices">
-<span class="sig-name descname"><span class="pre">anticlockwise_sort_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L533-L545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">anticlockwise_sort_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L533-L545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort_indices" title="Link to this definition"></a></dt>
 <dd><p>Get the indices that would sort a list of 2D points in anticlockwise order.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -901,7 +903,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.changebasis">
-<span class="sig-name descname"><span class="pre">changebasis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">uu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vv</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L461-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.changebasis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">changebasis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">uu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vv</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L461-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.changebasis" title="Link to this definition"></a></dt>
 <dd><p>For a list of points given in standard coordinates (in terms of e1, e2 and e3), returns the same list
 expressed in the basis (uu, vv, nn), which is supposed to be orthonormal.</p>
 <dl class="field-list simple">
@@ -921,7 +923,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear">
-<span class="sig-name descname"><span class="pre">collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L486-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L486-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear" title="Link to this definition"></a></dt>
 <dd><p>Checks if the three points p1, p2 and p3 are collinear or not within a given tolerance. The collinearity is
 checked by computing the area of the triangle defined by the three points p1, p2 and p3. If the area of this
 triangle is less than (tolerance x largest_triangle), then the three points are considered collinear. The
@@ -949,7 +951,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions">
-<span class="sig-name descname"><span class="pre">diamond_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y_x0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_y0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L176-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diamond_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y_x0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_y0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L176-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions" title="Link to this definition"></a></dt>
 <dd><p>Method that creates two upper and lower functions based on points xx and yy
 as well as intercepts defined by y_x0 and x_y0. The resulting functions
 form kind of a distorted diamond-like structure aligned from
@@ -999,7 +1001,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.function_comparison">
-<span class="sig-name descname"><span class="pre">function_comparison</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">f1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numpoints_check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L64-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.function_comparison" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">function_comparison</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">f1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numpoints_check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L64-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.function_comparison" title="Link to this definition"></a></dt>
 <dd><p>Method that compares two functions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1028,7 +1030,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.get_lower_and_upper_f">
-<span class="sig-name descname"><span class="pre">get_lower_and_upper_f</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L31-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.get_lower_and_upper_f" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lower_and_upper_f</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L31-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.get_lower_and_upper_f" title="Link to this definition"></a></dt>
 <dd><p>Get the lower and upper functions defining a surface in the distance-angle space of neighbors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1042,7 +1044,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.is_anion_cation_bond">
-<span class="sig-name descname"><span class="pre">is_anion_cation_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">valences</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ii</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L602-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.is_anion_cation_bond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_anion_cation_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">valences</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ii</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L602-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.is_anion_cation_bond" title="Link to this definition"></a></dt>
 <dd><p>Checks if two given sites are an anion and a cation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1063,7 +1065,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.matrixTimesVector">
-<span class="sig-name descname"><span class="pre">matrixTimesVector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">MM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aa</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L414-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.matrixTimesVector" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">matrixTimesVector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">MM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aa</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L414-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.matrixTimesVector" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1079,7 +1081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.quarter_ellipsis_functions">
-<span class="sig-name descname"><span class="pre">quarter_ellipsis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Callable</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L97-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.quarter_ellipsis_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">quarter_ellipsis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Callable</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L97-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.quarter_ellipsis_functions" title="Link to this definition"></a></dt>
 <dd><p>Method that creates two quarter-ellipse functions based on points xx and yy. The ellipsis is supposed to
 be aligned with the axes. The two ellipsis pass through the two points xx and yy.</p>
 <dl class="field-list simple">
@@ -1097,7 +1099,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rectangle_surface_intersection">
-<span class="sig-name descname"><span class="pre">rectangle_surface_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rectangle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f_lower</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f_upper</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bounds_lower</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bounds_upper</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numpoints_check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L264-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rectangle_surface_intersection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rectangle_surface_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rectangle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f_lower</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f_upper</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bounds_lower</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bounds_upper</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numpoints_check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L264-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rectangle_surface_intersection" title="Link to this definition"></a></dt>
 <dd><p>Method to calculate the surface of the intersection of a rectangle (aligned with axes) and another surface
 defined by two functions f_lower and f_upper.</p>
 <dl class="field-list simple">
@@ -1120,7 +1122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoords">
-<span class="sig-name descname"><span class="pre">rotateCoords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">R</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L429-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotateCoords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">R</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L429-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoords" title="Link to this definition"></a></dt>
 <dd><p>Rotate the list of points using rotation matrix R.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1137,7 +1139,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoordsOpt">
-<span class="sig-name descname"><span class="pre">rotateCoordsOpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">R</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L447-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoordsOpt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotateCoordsOpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">R</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L447-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoordsOpt" title="Link to this definition"></a></dt>
 <dd><p>Rotate the list of points using rotation matrix R.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1154,7 +1156,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.separation_in_list">
-<span class="sig-name descname"><span class="pre">separation_in_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_indices_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L584-L599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.separation_in_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">separation_in_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_indices_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L584-L599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.separation_in_list" title="Link to this definition"></a></dt>
 <dd><p>Checks if the separation indices of a plane are already in the list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1174,7 +1176,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.solid_angle">
-<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L359-L393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.solid_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L359-L393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.solid_angle" title="Link to this definition"></a></dt>
 <dd><p>Helper method to calculate the solid angle of a set of coords from the center.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1191,7 +1193,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation">
-<span class="sig-name descname"><span class="pre">sort_separation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L548-L559"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort_separation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L548-L559"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation" title="Link to this definition"></a></dt>
 <dd><p>Sort a separation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1205,7 +1207,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation_tuple">
-<span class="sig-name descname"><span class="pre">sort_separation_tuple</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L562-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation_tuple" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort_separation_tuple</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L562-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation_tuple" title="Link to this definition"></a></dt>
 <dd><p>Sort a separation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1219,7 +1221,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.spline_functions">
-<span class="sig-name descname"><span class="pre">spline_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lower_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">upper_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">degree</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L144-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.spline_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spline_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lower_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">upper_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">degree</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L144-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.spline_functions" title="Link to this definition"></a></dt>
 <dd><p>Method that creates two (upper and lower) spline functions based on points lower_points and upper_points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1237,7 +1239,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.vectorsToMatrix">
-<span class="sig-name descname"><span class="pre">vectorsToMatrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L396-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.vectorsToMatrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vectorsToMatrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L396-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.vectorsToMatrix" title="Link to this definition"></a></dt>
 <dd><p>Performs the vector multiplication of the elements of two vectors, constructing the 3x3 matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1261,77 +1263,77 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the definition of some objects used in the chemenv package.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdditionalConditions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/defs_utils.py#L46-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdditionalConditions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/defs_utils.py#L46-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Additional conditions that can be used to filter coordination environments.</p>
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+<span class="sig-name descname"><span class="pre">ALL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">2,</span> <span class="pre">3,</span> <span class="pre">4)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ALL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.CONDITION_DESCRIPTION">
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+<span class="sig-name descname"><span class="pre">CONDITION_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{0:</span> <span class="pre">'No</span> <span class="pre">additional</span> <span class="pre">condition',</span> <span class="pre">1:</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds',</span> <span class="pre">2:</span> <span class="pre">'No</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)',</span> <span class="pre">3:</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds</span> <span class="pre">and</span> <span class="pre">no</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)',</span> <span class="pre">4:</span> <span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.CONDITION_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
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+<span class="sig-name descname"><span class="pre">NONE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NONE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
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+<span class="sig-name descname"><span class="pre">NO_AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_AC" title="Link to this definition"></a></dt>
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+<span class="sig-name descname"><span class="pre">NO_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
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+<span class="sig-name descname"><span class="pre">NO_E2SEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_E2SEB" title="Link to this definition"></a></dt>
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+<span class="sig-name descname"><span class="pre">NO_ELEMENT_TO_SAME_ELEMENT_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ELEMENT_TO_SAME_ELEMENT_BONDS" title="Link to this definition"></a></dt>
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+<span class="sig-name descname"><span class="pre">ONLY_ACB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
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+<span class="sig-name descname"><span class="pre">ONLY_ACB_AND_NO_E2SEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB_AND_NO_E2SEB" title="Link to this definition"></a></dt>
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+<span class="sig-name descname"><span class="pre">ONLY_ANION_CATION_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS" title="Link to this definition"></a></dt>
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+<span class="sig-name descname"><span class="pre">ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS" title="Link to this definition"></a></dt>
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+<span class="sig-name descname"><span class="pre">ONLY_E2OB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_E2OB" title="Link to this definition"></a></dt>
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 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS">
-<span class="sig-name descname"><span class="pre">ONLY_ELEMENT_TO_OXYGEN_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ONLY_ELEMENT_TO_OXYGEN_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.check_condition">
-<span class="sig-name descname"><span class="pre">check_condition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/defs_utils.py#L72-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.check_condition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_condition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/defs_utils.py#L72-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.check_condition" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1351,7 +1353,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some utility functions and classes that are used in the chemenv package.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L31-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L31-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Abstract class for all ratio functions.</p>
 <p>Constructor for AbstractRatioFunction.</p>
@@ -1365,12 +1367,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.ALLOWED_FUNCTIONS">
-<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.evaluate">
-<span class="sig-name descname"><span class="pre">evaluate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L95-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.evaluate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">evaluate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L95-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.evaluate" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the ratio function for the given value.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1384,7 +1386,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L106-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L106-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct ratio function from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1395,7 +1397,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.setup_parameters">
-<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">options_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L49-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.setup_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">options_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L49-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.setup_parameters" title="Link to this definition"></a></dt>
 <dd><p>Set up the parameters for this ratio function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1408,7 +1410,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMFiniteRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L222-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMFiniteRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L222-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
 <p>Concrete implementation of a series of ratio functions applied to the continuous symmetry measure (CSM).</p>
 <p>Uses “finite” ratio functions.</p>
@@ -1426,12 +1428,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ALLOWED_FUNCTIONS">
-<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'power2_decreasing_exp':</span> <span class="pre">['max_csm',</span> <span class="pre">'alpha'],</span> <span class="pre">'smootherstep':</span> <span class="pre">['lower_csm',</span> <span class="pre">'upper_csm'],</span> <span class="pre">'smoothstep':</span> <span class="pre">['lower_csm',</span> <span class="pre">'upper_csm']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'power2_decreasing_exp':</span> <span class="pre">['max_csm',</span> <span class="pre">'alpha'],</span> <span class="pre">'smootherstep':</span> <span class="pre">['lower_csm',</span> <span class="pre">'upper_csm'],</span> <span class="pre">'smoothstep':</span> <span class="pre">['lower_csm',</span> <span class="pre">'upper_csm']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.fractions">
-<span class="sig-name descname"><span class="pre">fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.fractions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.fractions" title="Link to this definition"></a></dt>
 <dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1445,7 +1447,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.mean_estimator">
-<span class="sig-name descname"><span class="pre">mean_estimator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L302-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.mean_estimator" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mean_estimator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L302-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.mean_estimator" title="Link to this definition"></a></dt>
 <dd><p>Get the weighted CSM using this CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1459,7 +1461,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.power2_decreasing_exp">
-<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L238-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.power2_decreasing_exp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L238-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.power2_decreasing_exp" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.</p>
 <p>The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant
 correspond to the “alpha” parameter.</p>
@@ -1475,7 +1477,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ratios">
-<span class="sig-name descname"><span class="pre">ratios</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ratios" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ratios</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ratios" title="Link to this definition"></a></dt>
 <dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1489,7 +1491,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smootherstep">
-<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L252-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smootherstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L252-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smootherstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.</p>
 <p>The CSM values (i.e. “x”), are scaled between the “lower_csm” and “upper_csm” parameters.</p>
 <dl class="field-list simple">
@@ -1504,7 +1506,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smoothstep">
-<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L269-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smoothstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L269-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smoothstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the smoothstep ratio function: f(x)=3*x^2-2*x^3.</p>
 <p>The CSM values (i.e. “x”), are scaled between the “lower_csm” and “upper_csm” parameters.</p>
 <dl class="field-list simple">
@@ -1521,7 +1523,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMInfiniteRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L323-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMInfiniteRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L323-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
 <p>Concrete implementation of a series of ratio functions applied to the continuous symmetry measure (CSM).</p>
 <p>Uses “infinite” ratio functions.</p>
@@ -1539,12 +1541,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS">
-<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'power2_inverse_decreasing':</span> <span class="pre">['max_csm'],</span> <span class="pre">'power2_inverse_power2_decreasing':</span> <span class="pre">['max_csm']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'power2_inverse_decreasing':</span> <span class="pre">['max_csm'],</span> <span class="pre">'power2_inverse_power2_decreasing':</span> <span class="pre">['max_csm']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.fractions">
-<span class="sig-name descname"><span class="pre">fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L366-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.fractions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L366-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.fractions" title="Link to this definition"></a></dt>
 <dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1558,7 +1560,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.mean_estimator">
-<span class="sig-name descname"><span class="pre">mean_estimator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L391-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.mean_estimator" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mean_estimator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L391-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.mean_estimator" title="Link to this definition"></a></dt>
 <dd><p>Get the weighted CSM using this CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1572,7 +1574,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L338-L350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L338-L350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_decreasing" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x.</p>
 <p>The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant
 correspond to the “alpha” parameter.</p>
@@ -1588,7 +1590,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_power2_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L352-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L352-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x^2.</p>
 <p>The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant
 correspond to the “alpha” parameter.</p>
@@ -1604,7 +1606,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ratios">
-<span class="sig-name descname"><span class="pre">ratios</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L366-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ratios" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ratios</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L366-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ratios" title="Link to this definition"></a></dt>
 <dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1620,7 +1622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaCSMRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L412-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaCSMRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L412-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
 <p>Concrete implementation of a series of ratio functions applied to differences of
 continuous symmetry measures (DeltaCSM).</p>
@@ -1639,12 +1641,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.ALLOWED_FUNCTIONS">
-<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'smootherstep':</span> <span class="pre">['delta_csm_min',</span> <span class="pre">'delta_csm_max']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'smootherstep':</span> <span class="pre">['delta_csm_min',</span> <span class="pre">'delta_csm_max']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.smootherstep">
-<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L426-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.smootherstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L426-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.smootherstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.</p>
 <p>The DeltaCSM values (i.e. “x”), are scaled between the “delta_csm_min” and “delta_csm_max” parameters.</p>
 <dl class="field-list simple">
@@ -1661,7 +1663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L116-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L116-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
 <p>Concrete implementation of a series of ratio functions.</p>
 <p>Constructor for AbstractRatioFunction.</p>
@@ -1675,12 +1677,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.ALLOWED_FUNCTIONS">
-<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'inverse_smootherstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'inverse_smoothstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'power2_decreasing_exp':</span> <span class="pre">['max',</span> <span class="pre">'alpha'],</span> <span class="pre">'power2_inverse_decreasing':</span> <span class="pre">['max'],</span> <span class="pre">'power2_inverse_power2_decreasing':</span> <span class="pre">['max'],</span> <span class="pre">'smootherstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'smoothstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'inverse_smootherstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'inverse_smoothstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'power2_decreasing_exp':</span> <span class="pre">['max',</span> <span class="pre">'alpha'],</span> <span class="pre">'power2_inverse_decreasing':</span> <span class="pre">['max'],</span> <span class="pre">'power2_inverse_power2_decreasing':</span> <span class="pre">['max'],</span> <span class="pre">'smootherstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'smoothstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smootherstep">
-<span class="sig-name descname"><span class="pre">inverse_smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L169-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smootherstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inverse_smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L169-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smootherstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the “inverse” smootherstep ratio function: f(x)=1-(6*x^5-15*x^4+10*x^3).</p>
 <p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
 <dl class="field-list simple">
@@ -1695,7 +1697,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smoothstep">
-<span class="sig-name descname"><span class="pre">inverse_smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L182-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smoothstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inverse_smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L182-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smoothstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the “inverse” smoothstep ratio function: f(x)=1-(3*x^2-2*x^3).</p>
 <p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
 <dl class="field-list simple">
@@ -1710,7 +1712,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_decreasing_exp">
-<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L129-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_decreasing_exp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L129-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_decreasing_exp" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.</p>
 <p>The values (i.e. “x”), are scaled to the “max” parameter. The “a” constant
 correspond to the “alpha” parameter.</p>
@@ -1726,7 +1728,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L195-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L195-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_decreasing" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x.</p>
 <p>The values (i.e. “x”), are scaled to the “max” parameter.</p>
 <dl class="field-list simple">
@@ -1741,7 +1743,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_power2_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L208-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L208-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x^2.</p>
 <p>The values (i.e. “x”), are scaled to the “max” parameter.</p>
 <dl class="field-list simple">
@@ -1756,7 +1758,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smootherstep">
-<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L143-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smootherstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L143-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smootherstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.</p>
 <p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
 <dl class="field-list simple">
@@ -1771,7 +1773,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smoothstep">
-<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L156-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smoothstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L156-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smoothstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the smoothstep ratio function: f(x)=3*x^2-2*x^3.</p>
 <p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
 <dl class="field-list simple">
@@ -1792,7 +1794,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some graph utils that are used in the chemenv package.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiGraphCycle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nodes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L313-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiGraphCycle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nodes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L313-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Describe a cycle in a multigraph.</p>
 <p>nodes are the nodes of the cycle and edge_indices are the indices of the edges in the cycle.
@@ -1816,7 +1818,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.order">
-<span class="sig-name descname"><span class="pre">order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">raise_on_fail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L391-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">raise_on_fail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L391-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.order" title="Link to this definition"></a></dt>
 <dd><p>Orders the SimpleGraphCycle.</p>
 <p>The ordering is performed such that the first node is the “lowest” one
 and the second node is the lowest one of the two neighbor nodes of the
@@ -1831,7 +1833,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_strict_ordering</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L382-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_strict_ordering</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L382-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.validate" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>check_strict_ordering</strong></p>
@@ -1843,7 +1845,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleGraphCycle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nodes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L131-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleGraphCycle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nodes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L131-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Describe a cycle in a simple graph (graph without multiple edges).</p>
 <p>Note that the convention used here is the networkx convention for which simple graphs allow
@@ -1863,13 +1865,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L295-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L295-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L302-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L302-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Serialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1883,7 +1885,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">edges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_are_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L261-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">edges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_are_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L261-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_edges" title="Link to this definition"></a></dt>
 <dd><p>Construct SimpleGraphCycle from a list edges.</p>
 <p>By default, the edges list is supposed to be ordered as it will be
 much faster to construct the cycle. If edges_are_ordered is set to
@@ -1893,7 +1895,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.order">
-<span class="sig-name descname"><span class="pre">order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">raise_on_fail</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L200-L241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">raise_on_fail</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L200-L241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.order" title="Link to this definition"></a></dt>
 <dd><p>Orders the SimpleGraphCycle.</p>
 <p>The ordering is performed such that the first node is the “lowest” one and the
 second node is the lowest one of the two neighbor nodes of the first node. If
@@ -1907,7 +1909,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_strict_ordering</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L191-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_strict_ordering</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L191-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.validate" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>check_strict_ordering</strong></p>
@@ -1919,7 +1921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.get_all_elementary_cycles">
-<span class="sig-name descname"><span class="pre">get_all_elementary_cycles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L471-L516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_elementary_cycles" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_elementary_cycles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L471-L516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_elementary_cycles" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>graph</strong></p>
@@ -1929,7 +1931,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.get_all_simple_paths_edges">
-<span class="sig-name descname"><span class="pre">get_all_simple_paths_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L34-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_simple_paths_edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_simple_paths_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L34-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_simple_paths_edges" title="Link to this definition"></a></dt>
 <dd><p>Get all the simple path and edges.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1946,7 +1948,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.get_delta">
-<span class="sig-name descname"><span class="pre">get_delta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">node1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L19-L31"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_delta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_delta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">node1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L19-L31"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_delta" title="Link to this definition"></a></dt>
 <dd><p>Get the delta.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1965,7 +1967,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some math utils that are used in the chemenv package.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.cosinus_step">
-<span class="sig-name descname"><span class="pre">cosinus_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L207-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.cosinus_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cosinus_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L207-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.cosinus_step" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1979,7 +1981,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.divisors">
-<span class="sig-name descname"><span class="pre">divisors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L84-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.divisors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">divisors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L84-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.divisors" title="Link to this definition"></a></dt>
 <dd><p>From a given natural integer, returns the list of divisors in ascending order.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1993,7 +1995,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.get_center_of_arc">
-<span class="sig-name descname"><span class="pre">get_center_of_arc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L103-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.get_center_of_arc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_center_of_arc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L103-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.get_center_of_arc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2007,7 +2009,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.get_linearly_independent_vectors">
-<span class="sig-name descname"><span class="pre">get_linearly_independent_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L122-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.get_linearly_independent_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_linearly_independent_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L122-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.get_linearly_independent_vectors" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>vectors</strong> (<em>list</em><em>[</em><em>ArrayLike</em><em>]</em>) – List of vectors.</p>
@@ -2017,7 +2019,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.normal_cdf_step">
-<span class="sig-name descname"><span class="pre">normal_cdf_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mean</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L158-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.normal_cdf_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normal_cdf_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mean</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L158-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.normal_cdf_step" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2031,7 +2033,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_decreasing_exp">
-<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L290-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_decreasing_exp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L290-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_decreasing_exp" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2045,7 +2047,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L324-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L324-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_decreasing" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2059,7 +2061,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_power2_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L339-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L339-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2073,7 +2075,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_powern_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_powern_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">powern</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L357-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_powern_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_powern_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">powern</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L357-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_powern_decreasing" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2088,7 +2090,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_tangent_decreasing">
-<span class="sig-name descname"><span class="pre">power2_tangent_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L309-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_tangent_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_tangent_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L309-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_tangent_decreasing" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2102,7 +2104,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power3_step">
-<span class="sig-name descname"><span class="pre">power3_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L223-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power3_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power3_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L223-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power3_step" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2116,7 +2118,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.powern_decreasing">
-<span class="sig-name descname"><span class="pre">powern_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L276-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">powern_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L276-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_decreasing" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2130,7 +2132,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.powern_parts_step">
-<span class="sig-name descname"><span class="pre">powern_parts_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L233-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_parts_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">powern_parts_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L233-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_parts_step" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2145,7 +2147,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.prime_factors">
-<span class="sig-name descname"><span class="pre">prime_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L49-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.prime_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prime_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L49-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.prime_factors" title="Link to this definition"></a></dt>
 <dd><p>Lists prime factors of a given natural integer, from greatest to smallest.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2159,7 +2161,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.scale_and_clamp">
-<span class="sig-name descname"><span class="pre">scale_and_clamp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clamp0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clamp1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L145-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.scale_and_clamp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scale_and_clamp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clamp0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clamp1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L145-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.scale_and_clamp" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2175,7 +2177,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.smootherstep">
-<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L191-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.smootherstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L191-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.smootherstep" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2189,7 +2191,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.smoothstep">
-<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L175-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.smoothstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L175-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.smoothstep" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2207,7 +2209,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some script utils that are used in the chemenv package.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments">
-<span class="sig-name descname"><span class="pre">compute_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemenv_configuration</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L194-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemenv_configuration</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L194-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments" title="Link to this definition"></a></dt>
 <dd><p>Compute the environments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2218,7 +2220,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg">
-<span class="sig-name descname"><span class="pre">draw_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">csm_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_distorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L53-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">draw_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">csm_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_distorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L53-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg" title="Link to this definition"></a></dt>
 <dd><p>Draw cg.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2242,7 +2244,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.visualize">
-<span class="sig-name descname"><span class="pre">visualize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">view_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L157-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.visualize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">visualize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">view_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L157-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.visualize" title="Link to this definition"></a></dt>
 <dd><p>Visualizing a coordination geometry
 :param cg:
 :param zoom:
diff --git a/docs/pymatgen.analysis.diffraction.html b/docs/pymatgen.analysis.diffraction.html
index dff5b9ea27d..5453a0e0ff8 100644
--- a/docs/pymatgen.analysis.diffraction.html
+++ b/docs/pymatgen.analysis.diffraction.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.diffraction package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.diffraction package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
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   <!--[if lt IE 9]>
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@@ -15,7 +17,7 @@
   
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-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
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     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -147,22 +149,22 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements core classes for calculation of diffraction patterns.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractDiffractionPatternCalculator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/core.py#L42-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractDiffractionPatternCalculator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/core.py#L42-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract base class for computing the diffraction pattern of a crystal.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL">
-<span class="sig-name descname"><span class="pre">SCALED_INTENSITY_TOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SCALED_INTENSITY_TOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL">
-<span class="sig-name descname"><span class="pre">TWO_THETA_TOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">TWO_THETA_TOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_pattern">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/core.py#L55-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_pattern" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/core.py#L55-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_pattern" title="Link to this definition"></a></dt>
 <dd><p>Calculates the diffraction pattern for a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -185,7 +187,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate_peaks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'compact'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/core.py#L75-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate_peaks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'compact'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/core.py#L75-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get the diffraction plot as a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -215,7 +217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.plot_structures">
-<span class="sig-name descname"><span class="pre">plot_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L171-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.plot_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L171-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.plot_structures" title="Link to this definition"></a></dt>
 <dd><p>Plot diffraction patterns for multiple structures on the same figure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -274,7 +276,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot">
-<span class="sig-name descname"><span class="pre">show_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/core.py#L155-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/core.py#L155-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot" title="Link to this definition"></a></dt>
 <dd><p>Show the diffraction plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -297,7 +299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.DiffractionPattern">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DiffractionPattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hkls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_hkls</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/core.py#L19-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DiffractionPattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hkls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_hkls</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/core.py#L19-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
 <p>A representation of a diffraction pattern.</p>
 <dl class="field-list simple">
@@ -316,19 +318,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'$2\\Theta$'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'$2\\Theta$'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.get_unique_families">
-<span class="sig-name descname"><span class="pre">get_unique_families</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hkls</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/core.py#L205-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.get_unique_families" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_unique_families</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hkls</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/core.py#L205-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.get_unique_families" title="Link to this definition"></a></dt>
 <dd><p>Get unique families of Miller indices. Families must be permutations
 of each other.</p>
 <dl class="field-list simple">
@@ -350,7 +352,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements a neutron diffraction (ND) pattern calculator.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.neutron.NDCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NDCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wavelength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.54184</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/neutron.py#L37-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NDCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wavelength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.54184</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/neutron.py#L37-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator</span></code></a></p>
 <p>Computes the powder neutron diffraction pattern of a crystal structure.
 This code is a slight modification of XRDCalculator in
@@ -380,7 +382,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern">
-<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/neutron.py#L69-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/neutron.py#L69-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern" title="Link to this definition"></a></dt>
 <dd><p>Calculates the powder neutron diffraction pattern for a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -412,7 +414,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>TEM pattern calculator.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TEMCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">camera_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">160</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L38-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TEMCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">camera_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">160</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L38-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator</span></code></a></p>
 <p>Compute the TEM pattern of a crystal structure for multiple Laue zones.
 Code partially inspired from XRD calculation implementation. X-ray factor to electron factor</p>
@@ -445,7 +447,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles">
-<span class="sig-name descname"><span class="pre">bragg_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">interplanar_spacings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L144-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bragg_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">interplanar_spacings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L144-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles" title="Link to this definition"></a></dt>
 <dd><p>Get the Bragg angles for every hkl point passed in (where n = 1).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -462,7 +464,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity">
-<span class="sig-name descname"><span class="pre">cell_intensity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L258-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cell_intensity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L258-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity" title="Link to this definition"></a></dt>
 <dd><p>Calculates cell intensity for each hkl plane. For simplicity’s sake, take I = <a href="#id1"><span class="problematic" id="id2">|</span></a>F|**2.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -479,7 +481,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.cell_scattering_factors">
-<span class="sig-name descname"><span class="pre">cell_scattering_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L231-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_scattering_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cell_scattering_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L231-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_scattering_factors" title="Link to this definition"></a></dt>
 <dd><p>Calculates the scattering factor for the whole cell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -496,7 +498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.electron_scattering_factors">
-<span class="sig-name descname"><span class="pre">electron_scattering_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L204-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.electron_scattering_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electron_scattering_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L204-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.electron_scattering_factors" title="Link to this definition"></a></dt>
 <dd><p>Calculates atomic scattering factors for electrons using the Mott-Bethe formula (1st order Born approximation).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -513,7 +515,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.generate_points">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">generate_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_left</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_right</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L91-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.generate_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">generate_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_left</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_right</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L91-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.generate_points" title="Link to this definition"></a></dt>
 <dd><p>Generate a bunch of 3D points that span a cube.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -533,7 +535,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_first_point">
-<span class="sig-name descname"><span class="pre">get_first_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L354-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_first_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_first_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L354-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_first_point" title="Link to this definition"></a></dt>
 <dd><p>Get the first point to be plotted in the 2D DP, corresponding to maximum d/minimum R.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -550,7 +552,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_angle">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_interplanar_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L374-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_angle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_interplanar_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L374-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_angle" title="Link to this definition"></a></dt>
 <dd><p>Get the interplanar angle (in degrees) between the normal of two crystal planes.
 Formulas from International Tables for Crystallography Volume C pp. 2-9.</p>
 <dl class="field-list simple">
@@ -569,7 +571,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_spacings">
-<span class="sig-name descname"><span class="pre">get_interplanar_spacings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L126-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_spacings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interplanar_spacings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L126-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_spacings" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -592,7 +594,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_pattern">
-<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L274-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L274-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_pattern" title="Link to this definition"></a></dt>
 <dd><p>Get all relevant TEM DP info in a pandas dataframe.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -610,7 +612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d">
-<span class="sig-name descname"><span class="pre">get_plot_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L539-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L539-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d" title="Link to this definition"></a></dt>
 <dd><p>Generate the 2D diffraction pattern of the input structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -624,7 +626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d_concise">
-<span class="sig-name descname"><span class="pre">get_plot_2d_concise</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L616-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d_concise" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot_2d_concise</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L616-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d_concise" title="Link to this definition"></a></dt>
 <dd><p>Generate the concise 2D diffraction pattern of the input structure of a smaller size and without layout.
 Does not display.</p>
 <dl class="field-list simple">
@@ -639,7 +641,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_coeffs">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_plot_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L427-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_coeffs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_plot_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L427-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_coeffs" title="Link to this definition"></a></dt>
 <dd><p>Calculates coefficients of the vector addition required to generate positions for each DP point
 by the Moore-Penrose inverse method.</p>
 <dl class="field-list simple">
@@ -658,7 +660,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_positions">
-<span class="sig-name descname"><span class="pre">get_positions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L451-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_positions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_positions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L451-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_positions" title="Link to this definition"></a></dt>
 <dd><p>Calculates all the positions of each hkl point in the 2D diffraction pattern by vector addition.
 Distance in centimeters.</p>
 <dl class="field-list simple">
@@ -676,7 +678,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_s2">
-<span class="sig-name descname"><span class="pre">get_s2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L158-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_s2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_s2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L158-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_s2" title="Link to this definition"></a></dt>
 <dd><p>Calculates the s squared parameter (= square of sin theta over lambda) for each hkl plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -694,7 +696,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.is_parallel">
-<span class="sig-name descname"><span class="pre">is_parallel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L335-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.is_parallel" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_parallel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L335-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.is_parallel" title="Link to this definition"></a></dt>
 <dd><p>Checks if two hkl planes are parallel in reciprocal space.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -715,7 +717,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.normalized_cell_intensity">
-<span class="sig-name descname"><span class="pre">normalized_cell_intensity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L314-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.normalized_cell_intensity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalized_cell_intensity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L314-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.normalized_cell_intensity" title="Link to this definition"></a></dt>
 <dd><p>Normalizes the cell_intensity dict to 1, for use in plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -732,7 +734,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots">
-<span class="sig-name descname"><span class="pre">tem_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L508-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tem_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L508-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots" title="Link to this definition"></a></dt>
 <dd><p>Generate all TEM_dot as named tuples that will appear on the 2D diffraction pattern.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -749,7 +751,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel">
-<span class="sig-name descname"><span class="pre">wavelength_rel</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L80-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wavelength_rel</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L80-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Calculates the wavelength of the electron beam with relativistic kinematic effects taken</dt><dd><p>into account.</p>
 </dd>
@@ -766,7 +768,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors">
-<span class="sig-name descname"><span class="pre">x_ray_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L174-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">x_ray_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L174-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors" title="Link to this definition"></a></dt>
 <dd><p>Calculates x-ray factors, which are required to calculate atomic scattering factors. Method partially inspired
 by the equivalent process in the xrd module.</p>
 <dl class="field-list simple">
@@ -784,7 +786,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter">
-<span class="sig-name descname"><span class="pre">zone_axis_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">laue_zone</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/tem.py#L108-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zone_axis_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">laue_zone</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/tem.py#L108-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter" title="Link to this definition"></a></dt>
 <dd><p>Filter out all points that exist within the specified Laue zone according to the zone axis rule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -807,7 +809,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements an XRD pattern calculator.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.xrd.XRDCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XRDCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wavelength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CuKa'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/xrd.py#L57-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XRDCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wavelength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CuKa'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/xrd.py#L57-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator</span></code></a></p>
 <p>Computes the XRD pattern of a crystal structure.</p>
 <p>This code is implemented by Shyue Ping Ong as part of UCSD’s NANO106 -
@@ -871,12 +873,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.xrd.XRDCalculator.AVAILABLE_RADIATION">
-<span class="sig-name descname"><span class="pre">AVAILABLE_RADIATION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('CuKa',</span> <span class="pre">'CuKa2',</span> <span class="pre">'CuKa1',</span> <span class="pre">'CuKb1',</span> <span class="pre">'MoKa',</span> <span class="pre">'MoKa2',</span> <span class="pre">'MoKa1',</span> <span class="pre">'MoKb1',</span> <span class="pre">'CrKa',</span> <span class="pre">'CrKa2',</span> <span class="pre">'CrKa1',</span> <span class="pre">'CrKb1',</span> <span class="pre">'FeKa',</span> <span class="pre">'FeKa2',</span> <span class="pre">'FeKa1',</span> <span class="pre">'FeKb1',</span> <span class="pre">'CoKa',</span> <span class="pre">'CoKa2',</span> <span class="pre">'CoKa1',</span> <span class="pre">'CoKb1',</span> <span class="pre">'AgKa',</span> <span class="pre">'AgKa2',</span> <span class="pre">'AgKa1',</span> <span class="pre">'AgKb1')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/diffraction/xrd.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.AVAILABLE_RADIATION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AVAILABLE_RADIATION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('CuKa',</span> <span class="pre">'CuKa2',</span> <span class="pre">'CuKa1',</span> <span class="pre">'CuKb1',</span> <span class="pre">'MoKa',</span> <span class="pre">'MoKa2',</span> <span class="pre">'MoKa1',</span> <span class="pre">'MoKb1',</span> <span class="pre">'CrKa',</span> <span class="pre">'CrKa2',</span> <span class="pre">'CrKa1',</span> <span class="pre">'CrKb1',</span> <span class="pre">'FeKa',</span> <span class="pre">'FeKa2',</span> <span class="pre">'FeKa1',</span> <span class="pre">'FeKb1',</span> <span class="pre">'CoKa',</span> <span class="pre">'CoKa2',</span> <span class="pre">'CoKa1',</span> <span class="pre">'CoKb1',</span> <span class="pre">'AgKa',</span> <span class="pre">'AgKa2',</span> <span class="pre">'AgKa1',</span> <span class="pre">'AgKb1')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/diffraction/xrd.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.AVAILABLE_RADIATION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.xrd.XRDCalculator.get_pattern">
-<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/diffraction/xrd.py#L131-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.get_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/diffraction/xrd.py#L131-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.get_pattern" title="Link to this definition"></a></dt>
 <dd><p>Calculates the diffraction pattern for a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.analysis.elasticity.html b/docs/pymatgen.analysis.elasticity.html
index baf063d4317..a3346fd9b99 100644
--- a/docs/pymatgen.analysis.elasticity.html
+++ b/docs/pymatgen.analysis.elasticity.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.elasticity package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.elasticity package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.elasticity.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
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-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -195,7 +197,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 stress-strain data.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ComplianceTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComplianceTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s_array</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L521-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ComplianceTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComplianceTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s_array</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L521-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ComplianceTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">Tensor</span></code></a></p>
 <p>This class represents the compliance tensor, and exists
 primarily to keep the voigt-conversion scheme consistent
@@ -209,7 +211,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElasticTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L130-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElasticTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L130-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor" title="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">NthOrderElasticTensor</span></code></a></p>
 <p>This class extends Tensor to describe the 3x3x3x3 second-order elastic tensor,
 C_{ijkl}, with various methods for estimating other properties derived from the second
@@ -230,40 +232,40 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.agne_diffusive_thermalcond">
-<span class="sig-name descname"><span class="pre">agne_diffusive_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.agne_diffusive_thermalcond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">agne_diffusive_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.agne_diffusive_thermalcond" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.cahill_thermalcond">
-<span class="sig-name descname"><span class="pre">cahill_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.cahill_thermalcond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cahill_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.cahill_thermalcond" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.clarke_thermalcond">
-<span class="sig-name descname"><span class="pre">clarke_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.clarke_thermalcond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clarke_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.clarke_thermalcond" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.compliance_tensor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">compliance_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.compliance_tensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">compliance_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.compliance_tensor" title="Link to this definition"></a></dt>
 <dd><p>The Voigt notation compliance tensor, which is the matrix
 inverse of the Voigt notation elastic tensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.debye_temperature">
-<span class="sig-name descname"><span class="pre">debye_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.debye_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">debye_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.debye_temperature" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_elastic_mod">
-<span class="sig-name descname"><span class="pre">directional_elastic_mod</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L223-L226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_elastic_mod" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">directional_elastic_mod</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L223-L226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_elastic_mod" title="Link to this definition"></a></dt>
 <dd><p>Calculate directional elastic modulus for a specific vector.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_poisson_ratio">
-<span class="sig-name descname"><span class="pre">directional_poisson_ratio</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L206-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_poisson_ratio" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">directional_poisson_ratio</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L206-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_poisson_ratio" title="Link to this definition"></a></dt>
 <dd><p>Calculates the poisson ratio for a specific direction
 relative to a second, orthogonal direction.</p>
 <dl class="field-list simple">
@@ -279,7 +281,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.from_independent_strains">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_independent_strains</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L488-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.from_independent_strains" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_independent_strains</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L488-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.from_independent_strains" title="Link to this definition"></a></dt>
 <dd><p>Constructs the elastic tensor least-squares fit of independent strains.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -299,7 +301,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.from_pseudoinverse">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_pseudoinverse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L464-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.from_pseudoinverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_pseudoinverse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L464-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.from_pseudoinverse" title="Link to this definition"></a></dt>
 <dd><p>Class method to fit an elastic tensor from stress/strain
 data. Method uses Moore-Penrose pseudo-inverse to invert
 the s = C*e equation with elastic tensor, stress, and
@@ -316,25 +318,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.g_reuss">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_reuss</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_reuss" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_reuss</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_reuss" title="Link to this definition"></a></dt>
 <dd><p>The G_r shear modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.g_voigt">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_voigt" title="Link to this definition"></a></dt>
 <dd><p>The G_v shear modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.g_vrh">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_vrh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_vrh" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_vrh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_vrh" title="Link to this definition"></a></dt>
 <dd><p>The G_vrh (Voigt-Reuss-Hill) average shear modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.get_structure_property_dict">
-<span class="sig-name descname"><span class="pre">get_structure_property_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_base_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_errors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L427-L462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.get_structure_property_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_property_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_base_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_errors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L427-L462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.get_structure_property_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary of properties derived from the elastic tensor
 and an associated structure.</p>
 <dl class="field-list simple">
@@ -353,74 +355,74 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.green_kristoffel">
-<span class="sig-name descname"><span class="pre">green_kristoffel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L407-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.green_kristoffel" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">green_kristoffel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L407-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.green_kristoffel" title="Link to this definition"></a></dt>
 <dd><p>Get the Green-Kristoffel tensor for a second-order tensor.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.homogeneous_poisson">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">homogeneous_poisson</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.homogeneous_poisson" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">homogeneous_poisson</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.homogeneous_poisson" title="Link to this definition"></a></dt>
 <dd><p>The homogeneous poisson ratio.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.k_reuss">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_reuss</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_reuss" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_reuss</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_reuss" title="Link to this definition"></a></dt>
 <dd><p>The K_r bulk modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.k_voigt">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_voigt" title="Link to this definition"></a></dt>
 <dd><p>The K_v bulk modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.k_vrh">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_vrh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_vrh" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_vrh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_vrh" title="Link to this definition"></a></dt>
 <dd><p>The K_vrh (Voigt-Reuss-Hill) average bulk modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.long_v">
-<span class="sig-name descname"><span class="pre">long_v</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.long_v" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">long_v</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.long_v" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.property_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">property_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.property_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">property_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.property_dict" title="Link to this definition"></a></dt>
 <dd><p>A dictionary of properties derived from the elastic tensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_ac">
-<span class="sig-name descname"><span class="pre">snyder_ac</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_ac" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">snyder_ac</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_ac" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_opt">
-<span class="sig-name descname"><span class="pre">snyder_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_opt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">snyder_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_opt" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_total">
-<span class="sig-name descname"><span class="pre">snyder_total</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_total" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">snyder_total</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_total" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.trans_v">
-<span class="sig-name descname"><span class="pre">trans_v</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.trans_v" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">trans_v</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L122-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.trans_v" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.universal_anisotropy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">universal_anisotropy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.universal_anisotropy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">universal_anisotropy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.universal_anisotropy" title="Link to this definition"></a></dt>
 <dd><p>The universal anisotropy value.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.y_mod">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y_mod</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.y_mod" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y_mod</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.y_mod" title="Link to this definition"></a></dt>
 <dd><p>Calculates Young’s modulus (in SI units) using the
 Voigt-Reuss-Hill averages of bulk and shear moduli.</p>
 </dd></dl>
@@ -429,7 +431,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElasticTensorExpansion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L540-L833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElasticTensorExpansion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L540-L833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.TensorCollection" title="pymatgen.core.tensors.TensorCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">TensorCollection</span></code></a></p>
 <p>This class is a sequence of elastic tensors corresponding
 to an elastic tensor expansion, which can be used to
@@ -445,34 +447,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.calculate_stress">
-<span class="sig-name descname"><span class="pre">calculate_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L576-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.calculate_stress" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L576-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.calculate_stress" title="Link to this definition"></a></dt>
 <dd><p>Calculate’s a given elastic tensor’s contribution to the
 stress using Einstein summation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.energy_density">
-<span class="sig-name descname"><span class="pre">energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convert_GPa_to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L583-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.energy_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convert_GPa_to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L583-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.energy_density" title="Link to this definition"></a></dt>
 <dd><p>Calculate the elastic energy density due to a strain in eV/A^3 or GPa.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.from_diff_fit">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L560-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.from_diff_fit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L560-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.from_diff_fit" title="Link to this definition"></a></dt>
 <dd><p>Generate an elastic tensor expansion via the fitting function
 defined below in diff_fit.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_compliance_expansion">
-<span class="sig-name descname"><span class="pre">get_compliance_expansion</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L730-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_compliance_expansion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_compliance_expansion</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L730-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_compliance_expansion" title="Link to this definition"></a></dt>
 <dd><p>Get a compliance tensor expansion from the elastic
 tensor expansion.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_effective_ecs">
-<span class="sig-name descname"><span class="pre">get_effective_ecs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L763-L775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_effective_ecs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_effective_ecs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L763-L775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_effective_ecs" title="Link to this definition"></a></dt>
 <dd><p>Get the effective elastic constants
 from the elastic tensor expansion.</p>
 <dl class="field-list simple">
@@ -488,7 +490,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_ggt">
-<span class="sig-name descname"><span class="pre">get_ggt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L587-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_ggt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ggt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L587-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_ggt" title="Link to this definition"></a></dt>
 <dd><p>Get the Generalized Gruneisen tensor for a given
 third-order elastic tensor expansion.</p>
 <dl class="field-list simple">
@@ -503,7 +505,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_gruneisen_parameter">
-<span class="sig-name descname"><span class="pre">get_gruneisen_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L638-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_gruneisen_parameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gruneisen_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L638-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_gruneisen_parameter" title="Link to this definition"></a></dt>
 <dd><p>Get the single average gruneisen parameter from the TGT.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -523,7 +525,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_heat_capacity">
-<span class="sig-name descname"><span class="pre">get_heat_capacity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L653-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_heat_capacity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_heat_capacity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L653-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_heat_capacity" title="Link to this definition"></a></dt>
 <dd><p>Get the directional heat capacity for a higher order tensor
 expansion as a function of direction and polarization.</p>
 <dl class="field-list simple">
@@ -544,7 +546,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_stability_criteria">
-<span class="sig-name descname"><span class="pre">get_stability_criteria</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L807-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_stability_criteria" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_stability_criteria</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L807-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_stability_criteria" title="Link to this definition"></a></dt>
 <dd><p>Get the stability criteria from the symmetric
 Wallace tensor from an input vector and stress
 value.</p>
@@ -562,14 +564,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_strain_from_stress">
-<span class="sig-name descname"><span class="pre">get_strain_from_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stress</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L753-L761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_strain_from_stress" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_strain_from_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stress</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L753-L761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_strain_from_stress" title="Link to this definition"></a></dt>
 <dd><p>Get the strain from a stress state according to the compliance
 expansion corresponding to the tensor expansion.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_symmetric_wallace_tensor">
-<span class="sig-name descname"><span class="pre">get_symmetric_wallace_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tau</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L796-L805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_symmetric_wallace_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetric_wallace_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tau</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L796-L805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_symmetric_wallace_tensor" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetrized wallace tensor for determining
 yield strength criteria.</p>
 <dl class="field-list simple">
@@ -582,7 +584,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_tgt">
-<span class="sig-name descname"><span class="pre">get_tgt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L600-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_tgt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_tgt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L600-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_tgt" title="Link to this definition"></a></dt>
 <dd><p>Get the thermodynamic Gruneisen tensor (TGT) by via an
 integration of the GGT weighted by the directional heat
 capacity.</p>
@@ -609,7 +611,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_wallace_tensor">
-<span class="sig-name descname"><span class="pre">get_wallace_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tau</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L777-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_wallace_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_wallace_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tau</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L777-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_wallace_tensor" title="Link to this definition"></a></dt>
 <dd><p>Get the Wallace Tensor for determining yield strength
 criteria.</p>
 <dl class="field-list simple">
@@ -622,7 +624,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_yield_stress">
-<span class="sig-name descname"><span class="pre">get_yield_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L823-L833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_yield_stress" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_yield_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L823-L833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_yield_stress" title="Link to this definition"></a></dt>
 <dd><p>Get the yield stress for a given direction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -634,7 +636,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.omega">
-<span class="sig-name descname"><span class="pre">omega</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L676-L692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.omega" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">omega</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L676-L692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.omega" title="Link to this definition"></a></dt>
 <dd><p>Find directional frequency contribution to the heat
 capacity from direction and polarization.</p>
 <dl class="field-list simple">
@@ -652,14 +654,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.order">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">order</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.order" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">order</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.order" title="Link to this definition"></a></dt>
 <dd><p>Order of the elastic tensor expansion, i.e. the order of the
 highest included set of elastic constants.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.thermal_expansion_coeff">
-<span class="sig-name descname"><span class="pre">thermal_expansion_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'dulong</span> <span class="pre">-</span> <span class="pre">petit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'debye'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L694-L728"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.thermal_expansion_coeff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">thermal_expansion_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'dulong</span> <span class="pre">-</span> <span class="pre">petit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'debye'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L694-L728"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.thermal_expansion_coeff" title="Link to this definition"></a></dt>
 <dd><p>Get thermal expansion coefficient from third-order constants.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -680,7 +682,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NthOrderElasticTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L46-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NthOrderElasticTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L46-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">Tensor</span></code></a></p>
 <p>An object representing an nth-order tensor expansion
 of the stress-strain constitutive equations.</p>
@@ -695,12 +697,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.GPa_to_eV_A3">
-<span class="sig-name descname"><span class="pre">GPa_to_eV_A3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.006241509074460764</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.GPa_to_eV_A3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GPa_to_eV_A3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.006241509074460764</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.GPa_to_eV_A3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.calculate_stress">
-<span class="sig-name descname"><span class="pre">calculate_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L74-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.calculate_stress" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L74-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.calculate_stress" title="Link to this definition"></a></dt>
 <dd><p>Calculate’s a given elastic tensor’s contribution to the
 stress using Einstein summation.</p>
 <dl class="field-list simple">
@@ -712,13 +714,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.energy_density">
-<span class="sig-name descname"><span class="pre">energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convert_GPa_to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L90-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.energy_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convert_GPa_to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L90-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.energy_density" title="Link to this definition"></a></dt>
 <dd><p>Calculate the elastic energy density due to a strain.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.from_diff_fit">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L97-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.from_diff_fit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L97-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.from_diff_fit" title="Link to this definition"></a></dt>
 <dd><p>Takes a list of strains and stresses, and returns a list of coefficients for a
 polynomial fit of the given order.</p>
 <dl class="field-list simple">
@@ -742,20 +744,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.order">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">order</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.order" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">order</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.order" title="Link to this definition"></a></dt>
 <dd><p>Order of the elastic tensor.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'C'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'C'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.symbol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.diff_fit">
-<span class="sig-name descname"><span class="pre">diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L837-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.diff_fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L837-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.diff_fit" title="Link to this definition"></a></dt>
 <dd><p>nth order elastic constant fitting function based on
 central-difference derivatives with respect to distinct
 strain states. The algorithm is summarized as follows:</p>
@@ -802,7 +804,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.find_eq_stress">
-<span class="sig-name descname"><span class="pre">find_eq_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L897-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.find_eq_stress" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_eq_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L897-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.find_eq_stress" title="Link to this definition"></a></dt>
 <dd><p>Find stress corresponding to zero strain state in stress-strain list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -817,7 +819,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.generate_pseudo">
-<span class="sig-name descname"><span class="pre">generate_pseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain_states</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L979-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.generate_pseudo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_pseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain_states</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L979-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.generate_pseudo" title="Link to this definition"></a></dt>
 <dd><p>Generate the pseudo-inverse for a given set of strains.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -844,7 +846,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.get_diff_coeff">
-<span class="sig-name descname"><span class="pre">get_diff_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hvec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L1061-L1076"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_diff_coeff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_diff_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hvec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L1061-L1076"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_diff_coeff" title="Link to this definition"></a></dt>
 <dd><p>Helper function to find difference coefficients of an
 derivative on an arbitrary mesh.</p>
 <dl class="field-list simple">
@@ -859,7 +861,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.get_strain_state_dict">
-<span class="sig-name descname"><span class="pre">get_strain_state_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_eq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L924-L976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_strain_state_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_strain_state_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_eq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L924-L976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_strain_state_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a dictionary of voigt notation stress-strain sets
 keyed by “strain state”, i.e. a tuple corresponding to
 the non-zero entries in ratios to the lowest nonzero value,
@@ -889,7 +891,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.get_symbol_list">
-<span class="sig-name descname"><span class="pre">get_symbol_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rank</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L1017-L1038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_symbol_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symbol_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rank</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L1017-L1038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_symbol_list" title="Link to this definition"></a></dt>
 <dd><p>Get a symbolic representation of the Voigt-notation
 tensor that places identical symbols for entries related
 by index transposition, i.e. C_1121 = C_1211 etc.</p>
@@ -916,14 +918,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.raise_if_unphysical">
-<span class="sig-name descname"><span class="pre">raise_if_unphysical</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L116-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.raise_if_unphysical" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">raise_if_unphysical</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L116-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.raise_if_unphysical" title="Link to this definition"></a></dt>
 <dd><p>Wrapper for functions or properties that should raise an error
 if tensor is unphysical.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.subs">
-<span class="sig-name descname"><span class="pre">subs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/elastic.py#L1041-L1053"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.subs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">subs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/elastic.py#L1041-L1053"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.subs" title="Link to this definition"></a></dt>
 <dd><p>Sympy substitution function, primarily for the purposes
 of numpy vectorization.</p>
 <dl class="field-list simple">
@@ -947,7 +949,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 generating deformed structure sets for further calculations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation_gradient</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L38-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation_gradient</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L38-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">SquareTensor</span></code></a></p>
 <p>Subclass of SquareTensor that describes the deformation gradient tensor.</p>
 <p>Create a Deformation object. Note that the constructor uses __new__ rather than
@@ -960,7 +962,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.apply_to_structure">
-<span class="sig-name descname"><span class="pre">apply_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L70-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.apply_to_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L70-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.apply_to_structure" title="Link to this definition"></a></dt>
 <dd><p>Apply the deformation gradient to a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -972,7 +974,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.from_index_amount">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_index_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix_pos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amt</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L84-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.from_index_amount" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_index_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix_pos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amt</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L84-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.from_index_amount" title="Link to this definition"></a></dt>
 <dd><p>Factory method for constructing a Deformation object
 from a matrix position and amount.</p>
 <dl class="field-list simple">
@@ -989,33 +991,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.get_perturbed_indices">
-<span class="sig-name descname"><span class="pre">get_perturbed_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L59-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.get_perturbed_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_perturbed_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L59-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.get_perturbed_indices" title="Link to this definition"></a></dt>
 <dd><p>Get indices of perturbed elements of the deformation gradient,
 i.e. those that differ from the identity.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.green_lagrange_strain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">green_lagrange_strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.green_lagrange_strain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">green_lagrange_strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.green_lagrange_strain" title="Link to this definition"></a></dt>
 <dd><p>Calculate the Euler-Lagrange strain from the deformation gradient.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.is_independent">
-<span class="sig-name descname"><span class="pre">is_independent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L55-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.is_independent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_independent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L55-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.is_independent" title="Link to this definition"></a></dt>
 <dd><p>Check to determine whether the deformation is independent.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'d'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'d'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.symbol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.DeformedStructureSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeformedStructureSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm_strains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-0.01,</span> <span class="pre">-0.005,</span> <span class="pre">0.005,</span> <span class="pre">0.01)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shear_strains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-0.06,</span> <span class="pre">-0.03,</span> <span class="pre">0.03,</span> <span class="pre">0.06)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L100-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.DeformedStructureSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeformedStructureSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm_strains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-0.01,</span> <span class="pre">-0.005,</span> <span class="pre">0.005,</span> <span class="pre">0.01)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shear_strains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-0.06,</span> <span class="pre">-0.03,</span> <span class="pre">0.03,</span> <span class="pre">0.06)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L100-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.DeformedStructureSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code></p>
 <p>class that generates a set of independently deformed structures that
 can be used to calculate linear stress-strain response.</p>
@@ -1037,7 +1039,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L156-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L156-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">SquareTensor</span></code></a></p>
 <p>Subclass of SquareTensor that describes the Green-Lagrange strain tensor.</p>
 <p>Create a Strain object. Note that the constructor uses __new__
@@ -1052,7 +1054,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain.from_deformation">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L187-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.from_deformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L187-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.from_deformation" title="Link to this definition"></a></dt>
 <dd><p>Factory method that returns a Strain object from a deformation
 gradient.</p>
 <dl class="field-list simple">
@@ -1064,7 +1066,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain.from_index_amount">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_index_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amount</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L198-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.from_index_amount" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_index_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amount</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L198-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.from_index_amount" title="Link to this definition"></a></dt>
 <dd><p>Like Deformation.from_index_amount, except generates
 a strain from the zero 3x3 tensor or Voigt vector with
 the amount specified in the index location. Ensures
@@ -1081,7 +1083,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain.get_deformation_matrix">
-<span class="sig-name descname"><span class="pre">get_deformation_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">shape</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'upper'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lower'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symmetric'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'upper'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L221-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.get_deformation_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_deformation_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">shape</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'upper'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lower'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symmetric'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'upper'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L221-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.get_deformation_matrix" title="Link to this definition"></a></dt>
 <dd><p>Get the deformation matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1095,12 +1097,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'e'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'e'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.symbol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain.von_mises_strain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">von_mises_strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.von_mises_strain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">von_mises_strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.von_mises_strain" title="Link to this definition"></a></dt>
 <dd><p>Equivalent strain to Von Mises Stress.</p>
 </dd></dl>
 
@@ -1108,7 +1110,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.convert_strain_to_deformation">
-<span class="sig-name descname"><span class="pre">convert_strain_to_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shape</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'upper'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lower'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symmetric'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/strain.py#L240-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.convert_strain_to_deformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convert_strain_to_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shape</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'upper'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lower'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symmetric'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/strain.py#L240-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.convert_strain_to_deformation" title="Link to this definition"></a></dt>
 <dd><p>This function converts a strain to a deformation gradient that will
 produce that strain. Supports three methods:</p>
 <dl class="field-list simple">
@@ -1131,7 +1133,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 calculate relevant properties of the stress tensor.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stress_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/stress.py#L28-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stress_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/stress.py#L28-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">SquareTensor</span></code></a></p>
 <p>This class extends SquareTensor as a representation of the
 stress.</p>
@@ -1146,7 +1148,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.dev_principal_invariants">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dev_principal_invariants</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.dev_principal_invariants" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dev_principal_invariants</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.dev_principal_invariants" title="Link to this definition"></a></dt>
 <dd><p>The principal invariants of the deviatoric stress tensor,
 which is calculated by finding the coefficients of the characteristic
 polynomial of the stress tensor minus the identity times the mean
@@ -1155,19 +1157,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.deviator_stress">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">deviator_stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.deviator_stress" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">deviator_stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.deviator_stress" title="Link to this definition"></a></dt>
 <dd><p>The deviatoric component of the stress.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.mean_stress">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mean_stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.mean_stress" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mean_stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.mean_stress" title="Link to this definition"></a></dt>
 <dd><p>The mean stress.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_1">
-<span class="sig-name descname"><span class="pre">piola_kirchoff_1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">def_grad</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/stress.py#L79-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">piola_kirchoff_1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">def_grad</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/stress.py#L79-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_1" title="Link to this definition"></a></dt>
 <dd><p>Calculates the first Piola-Kirchoff stress.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1178,7 +1180,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_2">
-<span class="sig-name descname"><span class="pre">piola_kirchoff_2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">def_grad</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/elasticity/stress.py#L91-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">piola_kirchoff_2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">def_grad</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/elasticity/stress.py#L91-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_2" title="Link to this definition"></a></dt>
 <dd><p>Calculates the second Piola-Kirchoff stress.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1189,12 +1191,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'s'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'s'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.symbol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.von_mises">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">von_mises</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.von_mises" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">von_mises</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.von_mises" title="Link to this definition"></a></dt>
 <dd><p>The von Mises stress.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.analysis.ferroelectricity.html b/docs/pymatgen.analysis.ferroelectricity.html
index 5bbbddd1c6a..de6fbfab9b3 100644
--- a/docs/pymatgen.analysis.ferroelectricity.html
+++ b/docs/pymatgen.analysis.ferroelectricity.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.ferroelectricity package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.ferroelectricity package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
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   <!--[if lt IE 9]>
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@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
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     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -150,7 +152,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 determine the spontaneous polarization because it serves as a reference point.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyTrend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L427-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyTrend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L427-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Analyze the trend in energy across a distortion path.</p>
 <dl class="field-list simple">
@@ -160,25 +162,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.endpoints_minima">
-<span class="sig-name descname"><span class="pre">endpoints_minima</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slope_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L458-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.endpoints_minima" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">endpoints_minima</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slope_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L458-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.endpoints_minima" title="Link to this definition"></a></dt>
 <dd><p>Test if spline endpoints are at minima for a given slope cutoff.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.max_spline_jump">
-<span class="sig-name descname"><span class="pre">max_spline_jump</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L453-L456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.max_spline_jump" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_spline_jump</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L453-L456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.max_spline_jump" title="Link to this definition"></a></dt>
 <dd><p>Get maximum difference between spline and energy trend.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.smoothness">
-<span class="sig-name descname"><span class="pre">smoothness</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L441-L451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.smoothness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smoothness</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L441-L451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.smoothness" title="Link to this definition"></a></dt>
 <dd><p>Get rms average difference between spline and energy trend.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.spline">
-<span class="sig-name descname"><span class="pre">spline</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L437-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.spline" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spline</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L437-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.spline" title="Link to this definition"></a></dt>
 <dd><p>Fit spline to energy trend data.</p>
 </dd></dl>
 
@@ -186,7 +188,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polarization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p_elecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_ions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_elecs_in_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_ions_in_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L138-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polarization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p_elecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_ions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_elecs_in_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_ions_in_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L138-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Recover the same branch polarization for a set of polarization
 calculations along the nonpolar - polar distortion path of a ferroelectric.</p>
@@ -211,7 +213,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.from_outcars_and_structures">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outcars_and_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outcars</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_ionic_from_zval</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L183-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.from_outcars_and_structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outcars_and_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outcars</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_ionic_from_zval</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L183-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.from_outcars_and_structures" title="Link to this definition"></a></dt>
 <dd><p>Create Polarization object from list of Outcars and Structures in order
 of nonpolar to polar.</p>
 <p>Note, we recommend calculating the ionic dipole moment using calc_ionic
@@ -221,14 +223,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_lattice_quanta">
-<span class="sig-name descname"><span class="pre">get_lattice_quanta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L325-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_lattice_quanta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lattice_quanta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L325-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_lattice_quanta" title="Link to this definition"></a></dt>
 <dd><p>Get the dipole / polarization quanta along a, b, and c for
 all structures.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_pelecs_and_pions">
-<span class="sig-name descname"><span class="pre">get_pelecs_and_pions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L204-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_pelecs_and_pions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pelecs_and_pions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L204-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_pelecs_and_pions" title="Link to this definition"></a></dt>
 <dd><p>Get the electronic and ionic dipole moments / polarizations.</p>
 <dl class="simple">
 <dt>convert_to_muC_per_cm2: Convert from electron * Angstroms to microCoulomb</dt><dd><p>per centimeter**2</p>
@@ -238,20 +240,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change">
-<span class="sig-name descname"><span class="pre">get_polarization_change</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L356-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_polarization_change</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L356-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change" title="Link to this definition"></a></dt>
 <dd><p>Get difference between nonpolar and polar same branch polarization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change_norm">
-<span class="sig-name descname"><span class="pre">get_polarization_change_norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L365-L375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change_norm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_polarization_change_norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L365-L375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change_norm" title="Link to this definition"></a></dt>
 <dd><p>Get magnitude of difference between nonpolar and polar same branch
 polarization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data">
-<span class="sig-name descname"><span class="pre">get_same_branch_polarization_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L232-L323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_same_branch_polarization_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L232-L323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data" title="Link to this definition"></a></dt>
 <dd><p>Get same branch dipole moment (convert_to_muC_per_cm2=False)
 or polarization for given polarization data (convert_to_muC_per_cm2=True).</p>
 <p>Polarization is a lattice vector, meaning it is only defined modulo the
@@ -288,20 +290,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.max_spline_jumps">
-<span class="sig-name descname"><span class="pre">max_spline_jumps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L399-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.max_spline_jumps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_spline_jumps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L399-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.max_spline_jumps" title="Link to this definition"></a></dt>
 <dd><p>Get maximum difference between spline and same branch polarization data.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.same_branch_splines">
-<span class="sig-name descname"><span class="pre">same_branch_splines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L377-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.same_branch_splines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">same_branch_splines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L377-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.same_branch_splines" title="Link to this definition"></a></dt>
 <dd><p>Fit splines to same branch polarization. This is used to assess any jumps
 in the same branch polarization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.smoothness">
-<span class="sig-name descname"><span class="pre">smoothness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L411-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.smoothness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smoothness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L411-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.smoothness" title="Link to this definition"></a></dt>
 <dd><p>Get rms average difference between spline and same branch polarization data.</p>
 </dd></dl>
 
@@ -309,7 +311,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.calc_ionic">
-<span class="sig-name descname"><span class="pre">calc_ionic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">zval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L81-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.calc_ionic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_ionic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">zval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L81-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.calc_ionic" title="Link to this definition"></a></dt>
 <dd><p>Calculate the ionic dipole moment using ZVAL from pseudopotential.</p>
 <p>site: PeriodicSite
 structure: Structure
@@ -319,7 +321,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.get_nearest_site">
-<span class="sig-name descname"><span class="pre">get_nearest_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L110-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.get_nearest_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nearest_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L110-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.get_nearest_site" title="Link to this definition"></a></dt>
 <dd><p>Given coords and a site, find closet site to coords.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -337,7 +339,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.get_total_ionic_dipole">
-<span class="sig-name descname"><span class="pre">get_total_ionic_dipole</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zval_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L95-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.get_total_ionic_dipole" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_total_ionic_dipole</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zval_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L95-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.get_total_ionic_dipole" title="Link to this definition"></a></dt>
 <dd><p>Get the total ionic dipole moment for a structure.</p>
 <p>structure: pymatgen Structure
 zval_dict: specie, zval dictionary pairs
@@ -347,7 +349,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.zval_dict_from_potcar">
-<span class="sig-name descname"><span class="pre">zval_dict_from_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L72-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.zval_dict_from_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zval_dict_from_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ferroelectricity/polarization.py#L72-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.zval_dict_from_potcar" title="Link to this definition"></a></dt>
 <dd><p>Create zval_dictionary for calculating the ionic polarization from
 Potcar object.</p>
 <p>potcar: Potcar object</p>
diff --git a/docs/pymatgen.analysis.gb.html b/docs/pymatgen.analysis.gb.html
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+++ b/docs/pymatgen.analysis.gb.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
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-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.gb package &mdash; pymatgen 2024.10.22 documentation</title>
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+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.gb.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
diff --git a/docs/pymatgen.analysis.html b/docs/pymatgen.analysis.html
index e110669b933..c4c1d31bfb7 100644
--- a/docs/pymatgen.analysis.html
+++ b/docs/pymatgen.analysis.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis namespace &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis namespace &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
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     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -2443,7 +2445,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 adsorption sites on slabs.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdsorbateSiteFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L43-L599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdsorbateSiteFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L43-L599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class finds adsorbate sites on slabs and generates adsorbate
 structures according to user-defined criteria.</p>
@@ -2491,7 +2493,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.add_adsorbate">
-<span class="sig-name descname"><span class="pre">add_adsorbate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ads_coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L369-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.add_adsorbate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_adsorbate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ads_coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L369-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.add_adsorbate" title="Link to this definition"></a></dt>
 <dd><p>Add an adsorbate at a particular coordinate. Adsorbate represented
 by a Molecule object and is translated to (0, 0, 0) if translate is
 True, or positioned relative to the input adsorbate coordinate if
@@ -2514,7 +2516,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.adsorb_both_surfaces">
-<span class="sig-name descname"><span class="pre">adsorb_both_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L474-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.adsorb_both_surfaces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">adsorb_both_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L474-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.adsorb_both_surfaces" title="Link to this definition"></a></dt>
 <dd><p>Generate all adsorption structures for a given
 molecular adsorbate on both surfaces of a slab. This is useful for
 calculating surface energy where both surfaces need to be equivalent or
@@ -2537,7 +2539,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_selective_dynamics">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">assign_selective_dynamics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L413-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_selective_dynamics" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">assign_selective_dynamics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L413-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_selective_dynamics" title="Link to this definition"></a></dt>
 <dd><p>Helper function to assign selective dynamics site_properties based
 on surface, subsurface site properties.</p>
 <dl class="field-list simple">
@@ -2549,13 +2551,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_site_properties">
-<span class="sig-name descname"><span class="pre">assign_site_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L202-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_site_properties" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assign_site_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L202-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_site_properties" title="Link to this definition"></a></dt>
 <dd><p>Assign site properties.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.ensemble_center">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ensemble_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L352-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.ensemble_center" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ensemble_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L352-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.ensemble_center" title="Link to this definition"></a></dt>
 <dd><p>Find the center of an ensemble of sites selected from a list of
 sites. Helper method for the find_adsorption_sites algorithm.</p>
 <dl class="field-list simple">
@@ -2573,7 +2575,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_adsorption_sites">
-<span class="sig-name descname"><span class="pre">find_adsorption_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">put_inside</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">near_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('ontop',</span> <span class="pre">'bridge',</span> <span class="pre">'hollow')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_obtuse_hollow</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L231-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_adsorption_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_adsorption_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">put_inside</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">near_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('ontop',</span> <span class="pre">'bridge',</span> <span class="pre">'hollow')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_obtuse_hollow</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L231-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_adsorption_sites" title="Link to this definition"></a></dt>
 <dd><p>Find surface sites according to the above algorithm. Returns a list
 of corresponding Cartesian coordinates.</p>
 <dl class="field-list simple">
@@ -2603,7 +2605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_surface_sites_by_height">
-<span class="sig-name descname"><span class="pre">find_surface_sites_by_height</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xy_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L164-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_surface_sites_by_height" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_surface_sites_by_height</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xy_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L164-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_surface_sites_by_height" title="Link to this definition"></a></dt>
 <dd><p>Find surface sites by determining which sites are
 within a threshold value in height from the topmost site in a list of
 sites.</p>
@@ -2626,7 +2628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.from_bulk_and_miller">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_bulk_and_miller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">undercoord_threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.09</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L88-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.from_bulk_and_miller" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_bulk_and_miller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">undercoord_threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.09</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L88-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.from_bulk_and_miller" title="Link to this definition"></a></dt>
 <dd><p>Construct the adsorbate site finder from a bulk
 structure and a miller index, which allows the surface sites to be
 determined from the difference in bulk and slab coordination, as
@@ -2654,7 +2656,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_adsorption_structures">
-<span class="sig-name descname"><span class="pre">generate_adsorption_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L430-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_adsorption_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_adsorption_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L430-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_adsorption_structures" title="Link to this definition"></a></dt>
 <dd><p>Generate all adsorption structures for a given
 molecular adsorbate. Can take repeat argument or minimum length/width
 of precursor slab as an input.</p>
@@ -2678,7 +2680,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_substitution_structures">
-<span class="sig-name descname"><span class="pre">generate_substitution_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_both_sides</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">range_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_from_surf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L537-L599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_substitution_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_substitution_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_both_sides</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">range_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_from_surf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L537-L599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_substitution_structures" title="Link to this definition"></a></dt>
 <dd><p>Perform substitution-type doping on the surface and
 returns all possible configurations where one dopant is substituted per
 surface. Can substitute one surface or both.</p>
@@ -2700,7 +2702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.get_extended_surface_mesh">
-<span class="sig-name descname"><span class="pre">get_extended_surface_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L211-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.get_extended_surface_mesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_extended_surface_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L211-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.get_extended_surface_mesh" title="Link to this definition"></a></dt>
 <dd><p>Get an extended surface mesh for to use for adsorption site finding
 by constructing supercell of surface sites.</p>
 <dl class="field-list simple">
@@ -2712,7 +2714,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.near_reduce">
-<span class="sig-name descname"><span class="pre">near_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L338-L350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.near_reduce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">near_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L338-L350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.near_reduce" title="Link to this definition"></a></dt>
 <dd><p>Prune coordinate set for coordinates that are within threshold.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2726,19 +2728,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.subsurface_sites">
-<span class="sig-name descname"><span class="pre">subsurface_sites</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L227-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.subsurface_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">subsurface_sites</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L227-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.subsurface_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to return list of subsurface sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.surface_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/adsorption.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.surface_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/adsorption.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.surface_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to return a list of surface sites.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.symm_reduce">
-<span class="sig-name descname"><span class="pre">symm_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L313-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.symm_reduce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symm_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L313-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.symm_reduce" title="Link to this definition"></a></dt>
 <dd><p>Reduce the set of adsorbate sites by finding removing symmetrically
 equivalent duplicates.</p>
 <dl class="field-list simple">
@@ -2756,20 +2758,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.get_mi_vec">
-<span class="sig-name descname"><span class="pre">get_mi_vec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L602-L607"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.get_mi_vec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mi_vec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L602-L607"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.get_mi_vec" title="Link to this definition"></a></dt>
 <dd><p>Convenience function which returns the unit vector aligned with the
 miller index.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.get_rot">
-<span class="sig-name descname"><span class="pre">get_rot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L610-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.get_rot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L610-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.get_rot" title="Link to this definition"></a></dt>
 <dd><p>Get the transformation to rotate the z axis into the miller index.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.plot_slab">
-<span class="sig-name descname"><span class="pre">plot_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">window</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">decay</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorption_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L643-L744"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.plot_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">window</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">decay</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorption_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L643-L744"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.plot_slab" title="Link to this definition"></a></dt>
 <dd><p>Help visualize the slab in a 2-D plot, for convenient viewing of output of AdsorbateSiteFinder.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2790,13 +2792,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.put_coord_inside">
-<span class="sig-name descname"><span class="pre">put_coord_inside</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coordinate</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L622-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.put_coord_inside" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">put_coord_inside</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coordinate</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L622-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.put_coord_inside" title="Link to this definition"></a></dt>
 <dd><p>Convert a Cartesian coordinate such that it is inside the unit cell.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.reorient_z">
-<span class="sig-name descname"><span class="pre">reorient_z</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/adsorption.py#L628-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.reorient_z" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reorient_z</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/adsorption.py#L628-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.reorient_z" title="Link to this definition"></a></dt>
 <dd><p>Reorient a structure such that the z axis is concurrent with the normal
 to the A-B plane.</p>
 </dd></dl>
@@ -2807,7 +2809,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module for BondDissociationEnergies.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_dissociation.BondDissociationEnergies">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BondDissociationEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fragment_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_additional_charge_separation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multibreak</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_dissociation.py#L26-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BondDissociationEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fragment_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_additional_charge_separation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multibreak</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_dissociation.py#L26-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Standard constructor for bond dissociation energies. All bonds in the principle molecule are
 looped through and their dissociation energies are calculated given the energies of the resulting
@@ -2832,7 +2834,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_dissociation.BondDissociationEnergies.build_new_entry">
-<span class="sig-name descname"><span class="pre">build_new_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_dissociation.py#L335-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.build_new_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_new_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_dissociation.py#L335-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.build_new_entry" title="Link to this definition"></a></dt>
 <dd><p>Build a new entry for bond dissociation that will be returned to the user.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2852,7 +2854,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_dissociation.BondDissociationEnergies.filter_fragment_entries">
-<span class="sig-name descname"><span class="pre">filter_fragment_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fragment_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_dissociation.py#L274-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.filter_fragment_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filter_fragment_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fragment_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_dissociation.py#L274-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.filter_fragment_entries" title="Link to this definition"></a></dt>
 <dd><p>Filter the fragment entries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2863,7 +2865,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_dissociation.BondDissociationEnergies.fragment_and_process">
-<span class="sig-name descname"><span class="pre">fragment_and_process</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_dissociation.py#L120-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.fragment_and_process" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fragment_and_process</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_dissociation.py#L120-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.fragment_and_process" title="Link to this definition"></a></dt>
 <dd><p>Fragment and process bonds.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2874,7 +2876,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_dissociation.BondDissociationEnergies.search_fragment_entries">
-<span class="sig-name descname"><span class="pre">search_fragment_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frag</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_dissociation.py#L253-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.search_fragment_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">search_fragment_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frag</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_dissociation.py#L253-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.search_fragment_entries" title="Link to this definition"></a></dt>
 <dd><p>Search all fragment entries for those isomorphic to the given fragment.
 We distinguish between entries where both initial and final MoleculeGraphs are isomorphic to the
 given fragment (entries) vs those where only the initial MoleculeGraph is isomorphic to the given
@@ -2894,7 +2896,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements classes to perform bond valence analyses.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.BVAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BVAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_neutrality_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forbidden_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_valence.py#L100-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BVAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_neutrality_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forbidden_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_valence.py#L100-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class implements a maximum a posteriori (MAP) estimation method to
 determine oxidation states in a structure. The algorithm is as follows:
@@ -2934,12 +2936,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.BVAnalyzer.CHARGE_NEUTRALITY_TOLERANCE">
-<span class="sig-name descname"><span class="pre">CHARGE_NEUTRALITY_TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/bond_valence.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.CHARGE_NEUTRALITY_TOLERANCE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CHARGE_NEUTRALITY_TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/bond_valence.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.CHARGE_NEUTRALITY_TOLERANCE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.BVAnalyzer.get_oxi_state_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_oxi_state_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_valence.py#L429-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.get_oxi_state_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_oxi_state_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_valence.py#L429-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.get_oxi_state_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get an oxidation state decorated structure. This currently works only
 for ordered structures only.</p>
 <dl class="field-list simple">
@@ -2960,7 +2962,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.BVAnalyzer.get_valences">
-<span class="sig-name descname"><span class="pre">get_valences</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_valence.py#L205-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.get_valences" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_valences</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_valence.py#L205-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.get_valences" title="Link to this definition"></a></dt>
 <dd><p>Get a list of valences for each site in the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2982,7 +2984,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.add_oxidation_state_by_site_fraction">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_valence.py#L468-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.add_oxidation_state_by_site_fraction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_valence.py#L468-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.add_oxidation_state_by_site_fraction" title="Link to this definition"></a></dt>
 <dd><p>Add oxidation states to a structure by fractional site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2995,7 +2997,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.calculate_bv_sum">
-<span class="sig-name descname"><span class="pre">calculate_bv_sum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_valence.py#L38-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.calculate_bv_sum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_bv_sum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_valence.py#L38-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.calculate_bv_sum" title="Link to this definition"></a></dt>
 <dd><p>Calculate the BV sum of a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3013,7 +3015,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.calculate_bv_sum_unordered">
-<span class="sig-name descname"><span class="pre">calculate_bv_sum_unordered</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_valence.py#L64-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.calculate_bv_sum_unordered" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_bv_sum_unordered</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_valence.py#L64-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.calculate_bv_sum_unordered" title="Link to this definition"></a></dt>
 <dd><p>Calculate the BV sum of a site for unordered structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3031,7 +3033,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.get_z_ordered_elmap">
-<span class="sig-name descname"><span class="pre">get_z_ordered_elmap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/bond_valence.py#L452-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.get_z_ordered_elmap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_z_ordered_elmap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/bond_valence.py#L452-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.get_z_ordered_elmap" title="Link to this definition"></a></dt>
 <dd><p>Arbitrary ordered element map on the elements/species of a composition of a
 given site in an unordered structure. Returns a list of tuples (
 element_or_specie: occupation) in the arbitrary order.</p>
@@ -3067,7 +3069,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotentialDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_min_limit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-50.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formal_chempots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chempot_diagram.py#L51-L643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotentialDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_min_limit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-50.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formal_chempots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chempot_diagram.py#L51-L643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The chemical potential diagram is the mathematical dual to the compositional
 phase diagram. To create the diagram, convex minimization is
@@ -3105,37 +3107,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.border_hyperplanes">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">border_hyperplanes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.border_hyperplanes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">border_hyperplanes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.border_hyperplanes" title="Link to this definition"></a></dt>
 <dd><p>Bordering hyperplanes.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.chemical_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.chemical_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.chemical_system" title="Link to this definition"></a></dt>
 <dd><p>The chemical system (A-B-C-…) of diagram object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.domains">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">domains</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.domains" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">domains</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.domains" title="Link to this definition"></a></dt>
 <dd><p>Mapping of formulas to array of domain boundary points.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.el_refs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">el_refs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.el_refs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">el_refs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.el_refs" title="Link to this definition"></a></dt>
 <dd><p>A dictionary of elements and reference entries.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.entry_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.entry_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.entry_dict" title="Link to this definition"></a></dt>
 <dd><p>Mapping between reduced formula and ComputedEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formulas_to_draw</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_formula_meshes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_formula_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formula_colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">['rgb(27,158,119)',</span> <span class="pre">'rgb(217,95,2)',</span> <span class="pre">'rgb(117,112,179)',</span> <span class="pre">'rgb(231,41,138)',</span> <span class="pre">'rgb(102,166,30)',</span> <span class="pre">'rgb(230,171,2)',</span> <span class="pre">'rgb(166,118,29)',</span> <span class="pre">'rgb(102,102,102)']</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element_padding</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chempot_diagram.py#L129-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formulas_to_draw</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_formula_meshes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_formula_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formula_colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">['rgb(27,158,119)',</span> <span class="pre">'rgb(217,95,2)',</span> <span class="pre">'rgb(117,112,179)',</span> <span class="pre">'rgb(231,41,138)',</span> <span class="pre">'rgb(102,166,30)',</span> <span class="pre">'rgb(230,171,2)',</span> <span class="pre">'rgb(166,118,29)',</span> <span class="pre">'rgb(102,102,102)']</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element_padding</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chempot_diagram.py#L129-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot the 2-dimensional or 3-dimensional chemical potential diagram using an
 interactive Plotly interface.</p>
 <p>Elemental axes can be specified; if none provided, will automatically default
@@ -3174,19 +3176,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplane_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hyperplane_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplane_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hyperplane_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplane_entries" title="Link to this definition"></a></dt>
 <dd><p>List of entries corresponding to hyperplanes.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplanes">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hyperplanes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplanes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hyperplanes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplanes" title="Link to this definition"></a></dt>
 <dd><p>Array of hyperplane data.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.lims">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lims</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.lims" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lims</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.lims" title="Link to this definition"></a></dt>
 <dd><p>Array of limits used in constructing hyperplanes.</p>
 </dd></dl>
 
@@ -3194,7 +3196,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.get_2d_orthonormal_vector">
-<span class="sig-name descname"><span class="pre">get_2d_orthonormal_vector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line_pts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chempot_diagram.py#L701-L721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.get_2d_orthonormal_vector" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_2d_orthonormal_vector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line_pts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chempot_diagram.py#L701-L721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.get_2d_orthonormal_vector" title="Link to this definition"></a></dt>
 <dd><p>Calculates a vector that is orthonormal to a line given by a set of points. Used
 for determining the location of an annotation on a 2-d chemical potential diagram.</p>
 <dl class="field-list simple">
@@ -3213,7 +3215,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.get_centroid_2d">
-<span class="sig-name descname"><span class="pre">get_centroid_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vertices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chempot_diagram.py#L669-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.get_centroid_2d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_centroid_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vertices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chempot_diagram.py#L669-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.get_centroid_2d" title="Link to this definition"></a></dt>
 <dd><p>A bare-bones implementation of the formula for calculating the centroid of a 2D
 polygon. Useful for calculating the location of an annotation on a chemical
 potential domain within a 3D chemical potential diagram.</p>
@@ -3234,7 +3236,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.simple_pca">
-<span class="sig-name descname"><span class="pre">simple_pca</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/chempot_diagram.py#L646-L666"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.simple_pca" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">simple_pca</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/chempot_diagram.py#L646-L666"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.simple_pca" title="Link to this definition"></a></dt>
 <dd><p>A bare-bones implementation of principal component analysis (PCA) used in the
 ChemicalPotentialDiagram class for plotting.</p>
 <dl class="field-list simple">
@@ -3263,7 +3265,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 to give the desired compound with lowest total cost.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">costdb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.cost.CostDB" title="pymatgen.analysis.cost.CostDB"><span class="pre">CostDB</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/cost.py#L118-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">costdb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.cost.CostDB" title="pymatgen.analysis.cost.CostDB"><span class="pre">CostDB</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/cost.py#L118-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Given a CostDB, figures out the minimum cost solutions via convex hull.</p>
 <dl class="field-list simple">
@@ -3273,7 +3275,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostAnalyzer.get_cost_per_kg">
-<span class="sig-name descname"><span class="pre">get_cost_per_kg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/cost.py#L164-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_cost_per_kg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cost_per_kg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/cost.py#L164-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_cost_per_kg" title="Link to this definition"></a></dt>
 <dd><p>Get best estimate of minimum cost/kg based on known data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3290,7 +3292,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostAnalyzer.get_cost_per_mol">
-<span class="sig-name descname"><span class="pre">get_cost_per_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/cost.py#L151-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_cost_per_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cost_per_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/cost.py#L151-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_cost_per_mol" title="Link to this definition"></a></dt>
 <dd><p>Get best estimate of minimum cost/mol based on known data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3307,7 +3309,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostAnalyzer.get_lowest_decomposition">
-<span class="sig-name descname"><span class="pre">get_lowest_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/cost.py#L128-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_lowest_decomposition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lowest_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/cost.py#L128-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_lowest_decomposition" title="Link to this definition"></a></dt>
 <dd><p>Get the decomposition leading to lowest cost.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3326,13 +3328,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostDB">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostDB</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/cost.py#L59-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDB" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostDB</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/cost.py#L59-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDB" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class for representing a Cost database.
 Can be extended, e.g. for file-based or REST-based databases.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostDB.get_entries">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/cost.py#L65-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDB.get_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/cost.py#L65-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDB.get_entries" title="Link to this definition"></a></dt>
 <dd><p>For a given chemical system, return an array of CostEntries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3348,7 +3350,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostDBCSV">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostDBCSV</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/cost.py#L77-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDBCSV" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostDBCSV</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/cost.py#L77-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDBCSV" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.cost.CostDB" title="pymatgen.analysis.cost.CostDB"><code class="xref py py-class docutils literal notranslate"><span class="pre">CostDB</span></code></a></p>
 <p>Read a CSV file to get costs. Format is formula,cost_per_kg,name,BibTeX.</p>
 <dl class="field-list simple">
@@ -3358,7 +3360,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostDBCSV.get_entries">
-<span class="sig-name descname"><span class="pre">get_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/cost.py#L97-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDBCSV.get_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/cost.py#L97-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDBCSV.get_entries" title="Link to this definition"></a></dt>
 <dd><p>For a given chemical system, return an array of CostEntries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3374,7 +3376,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cost</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reference</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/cost.py#L38-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cost</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reference</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/cost.py#L38-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a></p>
 <p>Extends PDEntry to include a BibTeX reference and include language about cost.</p>
 <dl class="field-list simple">
@@ -3418,7 +3420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.calculate_dimensionality_of_site">
-<span class="sig-name descname"><span class="pre">calculate_dimensionality_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_vertices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/dimensionality.py#L169-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.calculate_dimensionality_of_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_dimensionality_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_vertices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/dimensionality.py#L169-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.calculate_dimensionality_of_site" title="Link to this definition"></a></dt>
 <dd><p>Calculate the dimensionality of the component containing the given site.</p>
 <p>Implements directly the modified breadth-first-search algorithm described in
 Algorithm 1 of:</p>
@@ -3453,7 +3455,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.find_clusters">
-<span class="sig-name descname"><span class="pre">find_clusters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">connected_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/dimensionality.py#L428-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.find_clusters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_clusters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">connected_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/dimensionality.py#L428-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.find_clusters" title="Link to this definition"></a></dt>
 <dd><p>Find bonded clusters of atoms in the structure with periodic boundary
 conditions.</p>
 <p>If there are atoms that are not bonded to anything, returns [0,1,0]. (For
@@ -3482,7 +3484,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.find_connected_atoms">
-<span class="sig-name descname"><span class="pre">find_connected_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/dimensionality.py#L381-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.find_connected_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_connected_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/dimensionality.py#L381-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.find_connected_atoms" title="Link to this definition"></a></dt>
 <dd><p>Find bonded atoms and returns a adjacency matrix of bonded atoms.</p>
 <p>Author: “Gowoon Cheon”
 Email: “<a class="reference external" href="mailto:gcheon&#37;&#52;&#48;stanford&#46;edu">gcheon<span>&#64;</span>stanford<span>&#46;</span>edu</a>”</p>
@@ -3514,7 +3516,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.get_dimensionality_cheon">
-<span class="sig-name descname"><span class="pre">get_dimensionality_cheon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_raw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">larger_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/dimensionality.py#L292-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_cheon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dimensionality_cheon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_raw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">larger_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/dimensionality.py#L292-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_cheon" title="Link to this definition"></a></dt>
 <dd><p>Algorithm for finding the dimensions of connected subunits in a structure.
 This method finds the dimensionality of the material even when the material
 is not layered along low-index planes, or does not have flat
@@ -3560,7 +3562,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.get_dimensionality_gorai">
-<span class="sig-name descname"><span class="pre">get_dimensionality_gorai</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_hkl</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/dimensionality.py#L482-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_gorai" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dimensionality_gorai</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_hkl</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/dimensionality.py#L482-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_gorai" title="Link to this definition"></a></dt>
 <dd><p>This method returns whether a structure is 3D, 2D (layered), or 1D (linear
 chains or molecules) according to the algorithm published in Gorai, P.,
 Toberer, E. &amp; Stevanovic, V. Computational Identification of Promising
@@ -3603,7 +3605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.get_dimensionality_larsen">
-<span class="sig-name descname"><span class="pre">get_dimensionality_larsen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/dimensionality.py#L44-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_larsen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dimensionality_larsen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/dimensionality.py#L44-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_larsen" title="Link to this definition"></a></dt>
 <dd><p>Gets the dimensionality of a bonded structure.</p>
 <p>The dimensionality of the structure is the highest dimensionality of all
 structure components. This method is very robust and can handle
@@ -3635,7 +3637,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.get_structure_components">
-<span class="sig-name descname"><span class="pre">get_structure_components</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_orientation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_site_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_molecule_graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/dimensionality.py#L75-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_structure_components" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_components</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_orientation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_site_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_molecule_graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/dimensionality.py#L75-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_structure_components" title="Link to this definition"></a></dt>
 <dd><p>Gets information on the components in a bonded structure.</p>
 <p>Correctly determines the dimensionality of all structures, regardless of
 structure type or improper connections due to periodic boundary conditions.</p>
@@ -3705,7 +3707,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.zero_d_graph_to_molecule_graph">
-<span class="sig-name descname"><span class="pre">zero_d_graph_to_molecule_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/dimensionality.py#L245-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.zero_d_graph_to_molecule_graph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zero_d_graph_to_molecule_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/dimensionality.py#L245-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.zero_d_graph_to_molecule_graph" title="Link to this definition"></a></dt>
 <dd><p>Converts a zero-dimensional networkx Graph object into a MoleculeGraph.</p>
 <p>Implements a similar breadth-first search to that in
 calculate_dimensionality_of_site().</p>
@@ -3734,7 +3736,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides various methods to analyze order/disorder in materials.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.disorder.get_warren_cowley_parameters">
-<span class="sig-name descname"><span class="pre">get_warren_cowley_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/disorder.py#L13-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.disorder.get_warren_cowley_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_warren_cowley_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/disorder.py#L13-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.disorder.get_warren_cowley_parameters" title="Link to this definition"></a></dt>
 <dd><p>Warren-Crowley parameters.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3761,12 +3763,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 “energy” for any given structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EnergyModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyModel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L25-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyModel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L25-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract structure filter class.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EnergyModel.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L39-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L39-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -3779,7 +3781,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EnergyModel.get_energy">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L28-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.get_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L28-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> – Structure.</p>
@@ -3794,7 +3796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EwaldElectrostaticModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldElectrostaticModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">real_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recip_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">acc_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L51-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldElectrostaticModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">real_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recip_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">acc_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L51-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyModel</span></code></a></p>
 <p>Wrapper around EwaldSum to calculate the electrostatic energy.</p>
 <p>Initialize the model. Args have the same definitions as in
@@ -3818,13 +3820,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L93-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L93-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L76-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L76-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> – Structure.</p>
@@ -3839,7 +3841,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.IsingModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsingModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">j</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L149-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsingModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">j</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L149-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyModel</span></code></a></p>
 <p>A very simple Ising model, with r^2 decay.</p>
 <dl class="field-list simple">
@@ -3852,13 +3854,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.IsingModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L177-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L177-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.IsingModel.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L161-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L161-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> – Structure.</p>
@@ -3873,20 +3875,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.NsitesModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NsitesModel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L187-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NsitesModel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L187-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyModel</span></code></a></p>
 <p>Sets the energy to the number of sites. More sites =&gt; higher “energy”.
 Used to rank structures from smallest number of sites to largest number
 of sites after enumeration.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.NsitesModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L204-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L204-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.NsitesModel.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L194-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L194-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> – Structure.</p>
@@ -3901,7 +3903,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.SymmetryModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L108-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L108-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyModel</span></code></a></p>
 <p>Sets the energy to the negative of the spacegroup number. Higher symmetry =&gt;
 lower “energy”.</p>
@@ -3916,13 +3918,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.SymmetryModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L136-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L136-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.SymmetryModel.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/energy_models.py#L125-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/energy_models.py#L125-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> – Structure.</p>
@@ -3943,7 +3945,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 &#64;gmatteo but has since undergone major refactoring.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.Birch">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Birch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L279-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Birch" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Birch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L279-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Birch" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>Birch EOS.</p>
 <dl class="field-list simple">
@@ -3958,7 +3960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.BirchMurnaghan">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BirchMurnaghan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L296-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.BirchMurnaghan" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BirchMurnaghan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L296-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.BirchMurnaghan" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>BirchMurnaghan EOS.</p>
 <dl class="field-list simple">
@@ -3973,7 +3975,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.DeltaFactor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaFactor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L368-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.DeltaFactor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaFactor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L368-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.DeltaFactor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.PolynomialEOS" title="pymatgen.analysis.eos.PolynomialEOS"><code class="xref py py-class docutils literal notranslate"><span class="pre">PolynomialEOS</span></code></a></p>
 <p>Fitting a polynomial EOS using delta factor.</p>
 <dl class="field-list simple">
@@ -3986,7 +3988,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.DeltaFactor.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L375-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.DeltaFactor.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L375-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.DeltaFactor.fit" title="Link to this definition"></a></dt>
 <dd><p>Overridden since this eos works with volume**(2/3) instead of volume.</p>
 </dd></dl>
 
@@ -3994,7 +3996,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eos_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'murnaghan'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L511-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eos_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'murnaghan'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L511-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Convenient wrapper. Retained in its original state to ensure backward
 compatibility.</p>
@@ -4025,12 +4027,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOS.MODELS">
-<span class="sig-name descname"><span class="pre">MODELS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'birch':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Birch'&gt;,</span> <span class="pre">'birch_murnaghan':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.BirchMurnaghan'&gt;,</span> <span class="pre">'deltafactor':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.DeltaFactor'&gt;,</span> <span class="pre">'murnaghan':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Murnaghan'&gt;,</span> <span class="pre">'numerical_eos':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.NumericalEOS'&gt;,</span> <span class="pre">'pourier_tarantola':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.PourierTarantola'&gt;,</span> <span class="pre">'vinet':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Vinet'&gt;}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS.MODELS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MODELS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'birch':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Birch'&gt;,</span> <span class="pre">'birch_murnaghan':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.BirchMurnaghan'&gt;,</span> <span class="pre">'deltafactor':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.DeltaFactor'&gt;,</span> <span class="pre">'murnaghan':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Murnaghan'&gt;,</span> <span class="pre">'numerical_eos':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.NumericalEOS'&gt;,</span> <span class="pre">'pourier_tarantola':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.PourierTarantola'&gt;,</span> <span class="pre">'vinet':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Vinet'&gt;}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS.MODELS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOS.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L565-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L565-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS.fit" title="Link to this definition"></a></dt>
 <dd><p>Fit energies as function of volumes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4052,7 +4054,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOSBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L37-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOSBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L37-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class that must be subclassed by all equation of state
 implementations.</p>
@@ -4066,38 +4068,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.b0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b0</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b0</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b0" title="Link to this definition"></a></dt>
 <dd><p>The bulk modulus in units of energy/unit of volume^3.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.b0_GPa">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b0_GPa</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b0_GPa" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b0_GPa</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b0_GPa" title="Link to this definition"></a></dt>
 <dd><p>The bulk modulus in GPa. This assumes the energy and volumes are in eV and Ang^3.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.b1">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b1</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b1</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b1" title="Link to this definition"></a></dt>
 <dd><p>The derivative of bulk modulus w.r.t. pressure(dimensionless).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.e0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e0</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.e0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e0</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.e0" title="Link to this definition"></a></dt>
 <dd><p>The min energy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L81-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L81-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.fit" title="Link to this definition"></a></dt>
 <dd><p>Do the fitting. Does least square fitting. If you want to use custom
 fitting, must override this.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.func">
-<span class="sig-name descname"><span class="pre">func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L110-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.func" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L110-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.func" title="Link to this definition"></a></dt>
 <dd><p>The equation of state function with the parameters other than volume set
 to the ones obtained from fitting.</p>
 <dl class="field-list simple">
@@ -4112,7 +4114,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.plot">
-<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L163-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L163-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.plot" title="Link to this definition"></a></dt>
 <dd><p>Plot the equation of state.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4138,7 +4140,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.plot_ax">
-<span class="sig-name descname"><span class="pre">plot_ax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L213-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.plot_ax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_ax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L213-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.plot_ax" title="Link to this definition"></a></dt>
 <dd><p>Plot the equation of state on axis <cite>ax</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4198,13 +4200,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.results">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">results</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.results" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">results</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.results" title="Link to this definition"></a></dt>
 <dd><p>A summary dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.v0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">v0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.v0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">v0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.v0" title="Link to this definition"></a></dt>
 <dd><p>The minimum or the reference volume in Ang^3.</p>
 </dd></dl>
 
@@ -4212,14 +4214,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOSError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L580-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOSError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L580-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Error class for EOS fitting.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.Murnaghan">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Murnaghan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L270-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Murnaghan" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Murnaghan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L270-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Murnaghan" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>Murnaghan EOS.</p>
 <dl class="field-list simple">
@@ -4234,7 +4236,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.NumericalEOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NumericalEOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L407-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.NumericalEOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NumericalEOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L407-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.NumericalEOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.PolynomialEOS" title="pymatgen.analysis.eos.PolynomialEOS"><code class="xref py py-class docutils literal notranslate"><span class="pre">PolynomialEOS</span></code></a></p>
 <p>A numerical EOS.</p>
 <dl class="field-list simple">
@@ -4247,7 +4249,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.NumericalEOS.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_ndata_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_poly_order_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_poly_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L410-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.NumericalEOS.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_ndata_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_poly_order_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_poly_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L410-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.NumericalEOS.fit" title="Link to this definition"></a></dt>
 <dd><p>Fit the input data to the ‘numerical eos’, the equation of state employed
 in the quasiharmonic Debye model described in the paper:
 10.1103/PhysRevB.90.174107.</p>
@@ -4273,7 +4275,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.PolynomialEOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PolynomialEOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L329-L365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PolynomialEOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PolynomialEOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L329-L365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PolynomialEOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>Derives from EOSBase. Polynomial based equations of states must subclass
 this.</p>
@@ -4287,7 +4289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.PolynomialEOS.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L338-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PolynomialEOS.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L338-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PolynomialEOS.fit" title="Link to this definition"></a></dt>
 <dd><p>Do polynomial fitting and set the parameters. Uses numpy polyfit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4300,7 +4302,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.PourierTarantola">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourierTarantola</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L306-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PourierTarantola" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourierTarantola</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L306-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PourierTarantola" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>Pourier-Tarantola EOS.</p>
 <dl class="field-list simple">
@@ -4315,7 +4317,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.Vinet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Vinet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/eos.py#L317-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Vinet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Vinet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/eos.py#L317-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Vinet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>Vinet EOS.</p>
 <dl class="field-list simple">
@@ -4334,7 +4336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes for calculating the Ewald sum of a structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldMinimizer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_to_return</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L469-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldMinimizer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_to_return</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L469-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class determines the manipulations that will minimize an Ewald matrix,
 given a list of possible manipulations. This class does not perform the
@@ -4369,34 +4371,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.ALGO_BEST_FIRST">
-<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.ALGO_COMPLETE">
-<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_COMPLETE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_COMPLETE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.ALGO_FAST">
-<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_FAST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_FAST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.ALGO_TIME_LIMIT">
-<span class="sig-name descname"><span class="pre">ALGO_TIME_LIMIT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_TIME_LIMIT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_TIME_LIMIT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_TIME_LIMIT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.add_m_list">
-<span class="sig-name descname"><span class="pre">add_m_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix_sum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L553-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.add_m_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_m_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix_sum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L553-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.add_m_list" title="Link to this definition"></a></dt>
 <dd><p>Add an m_list to the output_lists and updates the current
 minimum if the list is full.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.best_case">
-<span class="sig-name descname"><span class="pre">best_case</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_left</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L568-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.best_case" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">best_case</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_left</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L568-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.best_case" title="Link to this definition"></a></dt>
 <dd><p>Compute a best case given a matrix and manipulation list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4414,33 +4416,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.best_m_list">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">best_m_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.best_m_list" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">best_m_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.best_m_list" title="Link to this definition"></a></dt>
 <dd><p>The best manipulation list found.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.get_next_index">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_next_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">manipulation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_left</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L620-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.get_next_index" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_next_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">manipulation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_left</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L620-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.get_next_index" title="Link to this definition"></a></dt>
 <dd><p>Get an index that should have the most negative effect on the
 matrix sum.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.minimize_matrix">
-<span class="sig-name descname"><span class="pre">minimize_matrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L545-L551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.minimize_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">minimize_matrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L545-L551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.minimize_matrix" title="Link to this definition"></a></dt>
 <dd><p>Get the permutations that produce the lowest
 Ewald sum calls recursive function to iterate through permutations.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.minimized_sum">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">minimized_sum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.minimized_sum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">minimized_sum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.minimized_sum" title="Link to this definition"></a></dt>
 <dd><p>The minimized Ewald sum.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.output_lists">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">output_lists</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.output_lists" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">output_lists</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.output_lists" title="Link to this definition"></a></dt>
 <dd><p>Output lists.</p>
 </dd></dl>
 
@@ -4448,7 +4450,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldSummation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">real_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recip_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">acc_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.7071067811865475</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_forces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L35-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldSummation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">real_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recip_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">acc_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.7071067811865475</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_forces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L35-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Calculates the electrostatic energy of a periodic array of charges using
 the Ewald technique.</p>
@@ -4496,12 +4498,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.CONV_FACT">
-<span class="sig-name descname"><span class="pre">CONV_FACT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14.39964547842567</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.CONV_FACT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONV_FACT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14.39964547842567</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.CONV_FACT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L415-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L415-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serialization dict representation of EwaldSummation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4513,13 +4515,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.compute_partial_energy">
-<span class="sig-name descname"><span class="pre">compute_partial_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">removed_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L134-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.compute_partial_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_partial_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">removed_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L134-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.compute_partial_energy" title="Link to this definition"></a></dt>
 <dd><p>Get total Ewald energy for certain sites being removed, i.e. zeroed out.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.compute_sub_structure">
-<span class="sig-name descname"><span class="pre">compute_sub_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sub_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L142-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.compute_sub_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_sub_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sub_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L142-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.compute_sub_structure" title="Link to this definition"></a></dt>
 <dd><p>Get total Ewald energy for an sub structure in the same
 lattice. The sub_structure must be a subset of the original
 structure, with possible different charges.</p>
@@ -4538,19 +4540,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.eta">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eta</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.eta" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eta</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.eta" title="Link to this definition"></a></dt>
 <dd><p>Eta value used in Ewald summation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.forces">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.forces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.forces" title="Link to this definition"></a></dt>
 <dd><p>The forces on each site as a Nx3 matrix. Each row corresponds to a site.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L438-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L438-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create an EwaldSummation instance from JSON-serialized dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4570,7 +4572,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.get_site_energy">
-<span class="sig-name descname"><span class="pre">get_site_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L277-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.get_site_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L277-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.get_site_energy" title="Link to this definition"></a></dt>
 <dd><p>Compute the energy for a single site in the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4587,39 +4589,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.point_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">point_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.point_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">point_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.point_energy" title="Link to this definition"></a></dt>
 <dd><p>The point energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.point_energy_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">point_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.point_energy_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">point_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.point_energy_matrix" title="Link to this definition"></a></dt>
 <dd><p>The point space matrix. A diagonal matrix with the point terms for each
 site in the diagonal elements.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.real_space_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">real_space_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.real_space_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">real_space_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.real_space_energy" title="Link to this definition"></a></dt>
 <dd><p>The real space energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.real_space_energy_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">real_space_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.real_space_energy_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">real_space_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.real_space_energy_matrix" title="Link to this definition"></a></dt>
 <dd><p>The real space energy matrix. Each matrix element (i, j) corresponds to
 the interaction energy between site i and site j in real space.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_space_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_space_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy" title="Link to this definition"></a></dt>
 <dd><p>The reciprocal space energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_space_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_space_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy_matrix" title="Link to this definition"></a></dt>
 <dd><p>The reciprocal space energy matrix. Each matrix element (i, j)
 corresponds to the interaction energy between site i and site j in
 reciprocal space.</p>
@@ -4627,13 +4629,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.total_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.total_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.total_energy" title="Link to this definition"></a></dt>
 <dd><p>The total energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.total_energy_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.total_energy_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.total_energy_matrix" title="Link to this definition"></a></dt>
 <dd><p>The total energy matrix. Each matrix element (i, j) corresponds to the
 total interaction energy between site i and site j.</p>
 <p>Note that this does not include the charged-cell energy, which is only important
@@ -4644,7 +4646,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.compute_average_oxidation_state">
-<span class="sig-name descname"><span class="pre">compute_average_oxidation_state</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/ewald.py#L703-L724"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.compute_average_oxidation_state" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_average_oxidation_state</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/ewald.py#L703-L724"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.compute_average_oxidation_state" title="Link to this definition"></a></dt>
 <dd><p>Calculates the average oxidation state of a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4662,12 +4664,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines an excitation spectrum class.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.excitation.ExcitationSpectrum">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcitationSpectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/excitation.py#L8-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcitationSpectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/excitation.py#L8-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
 <p>Basic excitation spectrum object.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.excitation.ExcitationSpectrum.x">
-<span class="sig-name descname"><span class="pre">x</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.x" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">x</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.x" title="Link to this definition"></a></dt>
 <dd><p>The sequence of energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4678,7 +4680,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.excitation.ExcitationSpectrum.y">
-<span class="sig-name descname"><span class="pre">y</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.y" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">y</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.y" title="Link to this definition"></a></dt>
 <dd><p>The sequence of mu(E).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4697,12 +4699,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.excitation.ExcitationSpectrum.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy</span> <span class="pre">(eV)'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy</span> <span class="pre">(eV)'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.excitation.ExcitationSpectrum.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -4713,7 +4715,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Perform fragmentation of molecules.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.fragmenter.Fragmenter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fragmenter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">depth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">open_rings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_metal_edge_extender</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_unique_frag_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">assume_previous_thoroughness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/fragmenter.py#L26-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.fragmenter.Fragmenter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fragmenter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">depth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">open_rings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_metal_edge_extender</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_unique_frag_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">assume_previous_thoroughness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/fragmenter.py#L26-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.fragmenter.Fragmenter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Molecule fragmenter class.</p>
 <p>Standard constructor for molecule fragmentation.</p>
@@ -4757,7 +4759,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.fragmenter.open_ring">
-<span class="sig-name descname"><span class="pre">open_ring</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/fragmenter.py#L294-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.fragmenter.open_ring" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">open_ring</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/fragmenter.py#L294-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.fragmenter.open_ring" title="Link to this definition"></a></dt>
 <dd><p>Open a ring using OpenBabel’s local opt. Given a molecule graph and a bond,
 convert the molecule graph into an OpenBabel molecule, remove
 the given bond, perform the local opt with the number of steps determined by
@@ -4771,7 +4773,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Determine functional groups present in a Molecule.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FunctionalGroupExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/functional_groups.py#L27-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FunctionalGroupExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/functional_groups.py#L27-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class is used to algorithmically parse a molecule (represented by an
 instance of pymatgen.analysis.graphs.MoleculeGraph) and determine arbitrary
@@ -4789,7 +4791,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.categorize_functional_groups">
-<span class="sig-name descname"><span class="pre">categorize_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">groups</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/functional_groups.py#L322-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.categorize_functional_groups" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">categorize_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">groups</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/functional_groups.py#L322-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.categorize_functional_groups" title="Link to this definition"></a></dt>
 <dd><p>Determine classes of functional groups present in a set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4805,7 +4807,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_all_functional_groups">
-<span class="sig-name descname"><span class="pre">get_all_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">catch_basic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/functional_groups.py#L295-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_all_functional_groups" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">catch_basic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/functional_groups.py#L295-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_all_functional_groups" title="Link to this definition"></a></dt>
 <dd><p>Identify all functional groups (or all within a certain subset) in the
 molecule, combining the methods described above.</p>
 <dl class="field-list simple">
@@ -4829,7 +4831,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_basic_functional_groups">
-<span class="sig-name descname"><span class="pre">get_basic_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/functional_groups.py#L229-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_basic_functional_groups" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_basic_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/functional_groups.py#L229-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_basic_functional_groups" title="Link to this definition"></a></dt>
 <dd><p>Identify functional groups that cannot be identified by the Ertl method
 of get_special_carbon and get_heteroatoms, such as benzene rings, methyl
 groups, and ethyl groups.</p>
@@ -4849,7 +4851,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_heteroatoms">
-<span class="sig-name descname"><span class="pre">get_heteroatoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/functional_groups.py#L97-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_heteroatoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_heteroatoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/functional_groups.py#L97-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_heteroatoms" title="Link to this definition"></a></dt>
 <dd><p>Identify non-H, non-C atoms in the MoleculeGraph, returning a list of
 their node indices.</p>
 <dl class="field-list simple">
@@ -4867,7 +4869,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_special_carbon">
-<span class="sig-name descname"><span class="pre">get_special_carbon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/functional_groups.py#L120-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_special_carbon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_special_carbon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/functional_groups.py#L120-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_special_carbon" title="Link to this definition"></a></dt>
 <dd><p>Identify Carbon atoms in the MoleculeGraph that fit the characteristics
 defined Ertl (2017), returning a list of their node indices.</p>
 <dl class="simple">
@@ -4893,7 +4895,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.link_marked_atoms">
-<span class="sig-name descname"><span class="pre">link_marked_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/functional_groups.py#L195-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.link_marked_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">link_marked_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/functional_groups.py#L195-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.link_marked_atoms" title="Link to this definition"></a></dt>
 <dd><p>Take a list of marked “interesting” atoms (heteroatoms, special carbons)
 and attempt to connect them, returning a list of disjoint groups of
 special atoms (and their connected hydrogens).</p>
@@ -4916,36 +4918,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module for graph representations of crystals and molecules.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectedSite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L60-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectedSite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L60-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of ConnectedSite(site, jimage, index, weight, dist)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite.dist">
-<span class="sig-name descname"><span class="pre">dist</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.dist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dist</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.dist" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite.index">
-<span class="sig-name descname"><span class="pre">index</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">index</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.index" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite.jimage">
-<span class="sig-name descname"><span class="pre">jimage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.jimage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">jimage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.jimage" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite.site">
-<span class="sig-name descname"><span class="pre">site</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.site" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.weight" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
@@ -4953,7 +4955,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MolGraphSplitError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MolGraphSplitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1546-L1550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MolGraphSplitError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MolGraphSplitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1546-L1550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MolGraphSplitError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Raised when a molecule graph is failed to split into two disconnected
 subgraphs.</p>
@@ -4961,7 +4963,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeGraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1553-L2867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeGraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1553-L2867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This is a class for annotating a Molecule with
 bond information, stored in the form of a graph. A “bond” does
@@ -4990,7 +4992,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.add_edge">
-<span class="sig-name descname"><span class="pre">add_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_duplicates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1788-L1839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.add_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_duplicates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1788-L1839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.add_edge" title="Link to this definition"></a></dt>
 <dd><p>Add edge to graph.</p>
 <p>Since physically a ‘bond’ (or other connection
 between sites) doesn’t have a direction, from_index,
@@ -5015,7 +5017,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.alter_edge">
-<span class="sig-name descname"><span class="pre">alter_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_edge_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1917-L1948"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.alter_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alter_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_edge_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1917-L1948"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.alter_edge" title="Link to this definition"></a></dt>
 <dd><p>Alters either the weight or the edge_properties of
 an edge in the MoleculeGraph.</p>
 <dl class="field-list simple">
@@ -5038,7 +5040,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2656-L2665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2656-L2665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.as_dict" title="Link to this definition"></a></dt>
 <dd><p>As in pymatgen.core.Molecule except
 with using <cite>to_dict_of_dicts</cite> from NetworkX
 to store graph information.</p>
@@ -5046,7 +5048,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.break_edge">
-<span class="sig-name descname"><span class="pre">break_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1950-L1978"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.break_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">break_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1950-L1978"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.break_edge" title="Link to this definition"></a></dt>
 <dd><p>Remove an edge from the MoleculeGraph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5063,14 +5065,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.build_unique_fragments">
-<span class="sig-name descname"><span class="pre">build_unique_fragments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2117-L2183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.build_unique_fragments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_unique_fragments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2117-L2183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.build_unique_fragments" title="Link to this definition"></a></dt>
 <dd><p>Find all possible fragment combinations of the MoleculeGraphs (in other
 words, all connected induced subgraphs).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2804-L2867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2804-L2867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.diff" title="Link to this definition"></a></dt>
 <dd><p>Compares two MoleculeGraphs. Returns dict with
 keys ‘self’, ‘other’, ‘both’ with edges that are
 present in only one MoleculeGraph (‘self’ and
@@ -5100,7 +5102,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.draw_graph_to_file">
-<span class="sig-name descname"><span class="pre">draw_graph_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'graph'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_unconnected_nodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_image_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_scheme</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'VESTA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_dot</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fdp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2489-L2654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.draw_graph_to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">draw_graph_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'graph'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_unconnected_nodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_image_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_scheme</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'VESTA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_dot</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fdp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2489-L2654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.draw_graph_to_file" title="Link to this definition"></a></dt>
 <dd><p>Draws graph using GraphViz.</p>
 <p>The networkx graph object itself can also be drawn
 with networkx’s in-built graph drawing methods, but
@@ -5140,19 +5142,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.edge_weight_name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.edge_weight_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.edge_weight_name" title="Link to this definition"></a></dt>
 <dd><p>Name of the edge weight property of graph.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.edge_weight_unit">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_unit</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.edge_weight_unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_unit</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.edge_weight_unit" title="Link to this definition"></a></dt>
 <dd><p>Units of the edge weight property of graph.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.find_rings">
-<span class="sig-name descname"><span class="pre">find_rings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">including</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2386-L2432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.find_rings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_rings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">including</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2386-L2432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.find_rings" title="Link to this definition"></a></dt>
 <dd><p>Find ring structures in the MoleculeGraph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5180,7 +5182,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2667-L2675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2667-L2675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_dict" title="Link to this definition"></a></dt>
 <dd><p>As in pymatgen.core.Molecule except
 restoring graphs using <cite>from_dict_of_dicts</cite>
 from NetworkX to restore graph information.</p>
@@ -5188,7 +5190,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.from_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1652-L1694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1652-L1694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_edges" title="Link to this definition"></a></dt>
 <dd><p>Constructor for MoleculeGraph, using pre-existing or pre-defined edges
 with optional edge parameters.</p>
 <dl class="field-list simple">
@@ -5209,7 +5211,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.from_empty_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'bonds'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1607-L1645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_empty_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'bonds'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1607-L1645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_empty_graph" title="Link to this definition"></a></dt>
 <dd><p>Constructor for MoleculeGraph, returns a MoleculeGraph
 object with an empty graph (no edges, only nodes defined
 that correspond to Sites in Molecule).</p>
@@ -5232,7 +5234,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.from_local_env_strategy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1701-L1766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_local_env_strategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1701-L1766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_local_env_strategy" title="Link to this definition"></a></dt>
 <dd><p>Constructor for MoleculeGraph, using a strategy
 from pymatgen.analysis.local_env.</p>
 <blockquote>
@@ -5251,7 +5253,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.get_connected_sites">
-<span class="sig-name descname"><span class="pre">get_connected_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2434-L2474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_connected_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_connected_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2434-L2474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_connected_sites" title="Link to this definition"></a></dt>
 <dd><p>Get a named tuple of neighbors of site n:
 periodic_site, jimage, index, weight.
 Index is the index of the corresponding site
@@ -5273,7 +5275,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.get_coordination_of_site">
-<span class="sig-name descname"><span class="pre">get_coordination_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2476-L2487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_coordination_of_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2476-L2487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_coordination_of_site" title="Link to this definition"></a></dt>
 <dd><p>Get the number of neighbors of site n.
 In graph terms, simply returns degree
 of node corresponding to site n.</p>
@@ -5292,7 +5294,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.get_disconnected_fragments">
-<span class="sig-name descname"><span class="pre">get_disconnected_fragments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">return_index_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1995-L2062"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_disconnected_fragments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_disconnected_fragments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">return_index_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1995-L2062"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_disconnected_fragments" title="Link to this definition"></a></dt>
 <dd><p>Determine if the MoleculeGraph is connected. If it is not, separate the
 MoleculeGraph into different MoleculeGraphs, where each resulting MoleculeGraph is
 a disconnected subgraph of the original. Currently, this function naively assigns
@@ -5318,7 +5320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.insert_node">
-<span class="sig-name descname"><span class="pre">insert_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1841-L1898"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.insert_node" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1841-L1898"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.insert_node" title="Link to this definition"></a></dt>
 <dd><p>A wrapper around Molecule.insert(), which also incorporates the new
 site into the MoleculeGraph.</p>
 <dl class="field-list simple">
@@ -5344,7 +5346,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.isomorphic_to">
-<span class="sig-name descname"><span class="pre">isomorphic_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2784-L2802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.isomorphic_to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">isomorphic_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2784-L2802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.isomorphic_to" title="Link to this definition"></a></dt>
 <dd><p>Checks if the graphs of two MoleculeGraphs are isomorphic to one
 another. In order to prevent problems with misdirected edges, both
 graphs are converted into undirected nx.Graph objects.</p>
@@ -5360,13 +5362,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.name" title="Link to this definition"></a></dt>
 <dd><p>Name of graph.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.remove_nodes">
-<span class="sig-name descname"><span class="pre">remove_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1980-L1993"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.remove_nodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1980-L1993"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.remove_nodes" title="Link to this definition"></a></dt>
 <dd><p>A wrapper for Molecule.remove_sites().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5377,7 +5379,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.replace_group">
-<span class="sig-name descname"><span class="pre">replace_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2299-L2384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.replace_group" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2299-L2384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.replace_group" title="Link to this definition"></a></dt>
 <dd><p>Builds off of Molecule.substitute and MoleculeGraph.substitute_group
 to replace a functional group in self.molecule with a functional group.
 This method also amends self.graph to incorporate the new functional
@@ -5418,14 +5420,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.set_node_attributes">
-<span class="sig-name descname"><span class="pre">set_node_attributes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1900-L1915"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.set_node_attributes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_node_attributes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1900-L1915"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.set_node_attributes" title="Link to this definition"></a></dt>
 <dd><p>Replicates molecule site properties (specie, coords, etc.) in the
 MoleculeGraph.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.sort">
-<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2725-L2755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.sort" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2725-L2755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.sort" title="Link to this definition"></a></dt>
 <dd><p>Same as Molecule.sort(). Also remaps nodes in graph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5439,7 +5441,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.split_molecule_subgraphs">
-<span class="sig-name descname"><span class="pre">split_molecule_subgraphs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2064-L2115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.split_molecule_subgraphs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">split_molecule_subgraphs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2064-L2115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.split_molecule_subgraphs" title="Link to this definition"></a></dt>
 <dd><p>Split MoleculeGraph into two or more MoleculeGraphs by
 breaking a set of bonds. This function uses
 MoleculeGraph.break_edge repeatedly to create
@@ -5478,7 +5480,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.substitute_group">
-<span class="sig-name descname"><span class="pre">substitute_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L2185-L2297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.substitute_group" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L2185-L2297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.substitute_group" title="Link to this definition"></a></dt>
 <dd><p>Builds off of Molecule.substitute to replace an atom in self.molecule
 with a functional group. This method also amends self.graph to
 incorporate the new functional group.</p>
@@ -5527,24 +5529,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.with_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1696-L1699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1696-L1699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_edges" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1647-L1650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1647-L1650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1768-L1771"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1768-L1771"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureGraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L118-L1543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureGraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L118-L1543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This is a class for annotating a Structure with bond information, stored in the form
 of a graph. A “bond” does not necessarily have to be a chemical bond, but can store
@@ -5572,7 +5574,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.add_edge">
-<span class="sig-name descname"><span class="pre">add_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_duplicates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L333-L459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.add_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_duplicates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L333-L459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.add_edge" title="Link to this definition"></a></dt>
 <dd><p>Add edge to graph.</p>
 <p>Since physically a ‘bond’ (or other connection
 between sites) doesn’t have a direction, from_index,
@@ -5600,7 +5602,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.alter_edge">
-<span class="sig-name descname"><span class="pre">alter_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L542-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.alter_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alter_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L542-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.alter_edge" title="Link to this definition"></a></dt>
 <dd><p>Alters either the weight or the edge_properties of
 an edge in the StructureGraph.</p>
 <dl class="field-list simple">
@@ -5624,7 +5626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1072-L1083"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1072-L1083"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.as_dict" title="Link to this definition"></a></dt>
 <dd><p>As in pymatgen.core.Structure except
 with using <cite>to_dict_of_dicts</cite> from NetworkX
 to store graph information.</p>
@@ -5632,7 +5634,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.break_edge">
-<span class="sig-name descname"><span class="pre">break_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L588-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.break_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">break_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L588-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.break_edge" title="Link to this definition"></a></dt>
 <dd><p>Remove an edge from the StructureGraph. If no image is given, this method will fail.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5650,7 +5652,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1399-L1462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1399-L1462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.diff" title="Link to this definition"></a></dt>
 <dd><p>Compares two StructureGraphs. Returns dict with
 keys ‘self’, ‘other’, ‘both’ with edges that are
 present in only one StructureGraph (‘self’ and
@@ -5681,7 +5683,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.draw_graph_to_file">
-<span class="sig-name descname"><span class="pre">draw_graph_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'graph'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_unconnected_nodes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_image_edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_scheme</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'VESTA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_dot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'fdp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L822-L986"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.draw_graph_to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">draw_graph_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'graph'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_unconnected_nodes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_image_edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_scheme</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'VESTA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_dot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'fdp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L822-L986"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.draw_graph_to_file" title="Link to this definition"></a></dt>
 <dd><p>Draws graph using GraphViz.</p>
 <p>The networkx graph object itself can also be drawn
 with networkx’s in-built graph drawing methods, but
@@ -5720,26 +5722,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.edge_weight_name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.edge_weight_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.edge_weight_name" title="Link to this definition"></a></dt>
 <dd><p>Name of the edge weight property of graph.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.edge_weight_unit">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_unit</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.edge_weight_unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_unit</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.edge_weight_unit" title="Link to this definition"></a></dt>
 <dd><p>Units of the edge weight property of graph.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1085-L1091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1085-L1091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_dict" title="Link to this definition"></a></dt>
 <dd><p>As in pymatgen.core.Structure except restoring graphs using from_dict_of_dicts
 from NetworkX to restore graph information.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.from_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L213-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L213-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_edges" title="Link to this definition"></a></dt>
 <dd><p>Constructor for MoleculeGraph, using pre-existing or pre-defined edges
 with optional edge parameters.</p>
 <dl class="field-list simple">
@@ -5761,7 +5763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.from_empty_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bonds'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L164-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_empty_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bonds'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L164-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_empty_graph" title="Link to this definition"></a></dt>
 <dd><p>Constructor for an empty StructureGraph, i.e. no edges, containing only nodes corresponding
 to sites in Structure.</p>
 <dl class="field-list simple">
@@ -5788,7 +5790,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.from_local_env_strategy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><span class="pre">NearNeighbors</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L272-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_local_env_strategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><span class="pre">NearNeighbors</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L272-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_local_env_strategy" title="Link to this definition"></a></dt>
 <dd><p>Constructor for StructureGraph, using a strategy
 from pymatgen.analysis.local_env.</p>
 <dl class="field-list simple">
@@ -5805,7 +5807,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.get_connected_sites">
-<span class="sig-name descname"><span class="pre">get_connected_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.graphs.ConnectedSite" title="pymatgen.analysis.graphs.ConnectedSite"><span class="pre">ConnectedSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L758-L808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_connected_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_connected_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.graphs.ConnectedSite" title="pymatgen.analysis.graphs.ConnectedSite"><span class="pre">ConnectedSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L758-L808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_connected_sites" title="Link to this definition"></a></dt>
 <dd><p>Get a named tuple of neighbors of site n:
 periodic_site, jimage, index, weight.
 Index is the index of the corresponding site
@@ -5827,7 +5829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.get_coordination_of_site">
-<span class="sig-name descname"><span class="pre">get_coordination_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L810-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_coordination_of_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L810-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_coordination_of_site" title="Link to this definition"></a></dt>
 <dd><p>Get the number of neighbors of site n. In graph terms,
 simply returns degree of node corresponding to site n.</p>
 <dl class="field-list simple">
@@ -5845,7 +5847,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.get_subgraphs_as_molecules">
-<span class="sig-name descname"><span class="pre">get_subgraphs_as_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1464-L1543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_subgraphs_as_molecules" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_subgraphs_as_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1464-L1543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_subgraphs_as_molecules" title="Link to this definition"></a></dt>
 <dd><p>Retrieve subgraphs as molecules, useful for extracting
 molecules from periodic crystals.</p>
 <p>Will only return unique molecules, not any duplicates
@@ -5868,7 +5870,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.insert_node">
-<span class="sig-name descname"><span class="pre">insert_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L461-L524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.insert_node" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L461-L524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.insert_node" title="Link to this definition"></a></dt>
 <dd><p>A wrapper around Molecule.insert(), which also incorporates the new
 site into the MoleculeGraph.</p>
 <dl class="field-list simple">
@@ -5899,13 +5901,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.name" title="Link to this definition"></a></dt>
 <dd><p>Name of graph.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.remove_nodes">
-<span class="sig-name descname"><span class="pre">remove_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L637-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.remove_nodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L637-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.remove_nodes" title="Link to this definition"></a></dt>
 <dd><p>A wrapper for Molecule.remove_sites().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5917,14 +5919,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.set_node_attributes">
-<span class="sig-name descname"><span class="pre">set_node_attributes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L526-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.set_node_attributes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_node_attributes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L526-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.set_node_attributes" title="Link to this definition"></a></dt>
 <dd><p>Get each node a “specie” and a “coords” attribute, updated with the
 current species and coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.sort">
-<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1341-L1371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.sort" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1341-L1371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.sort" title="Link to this definition"></a></dt>
 <dd><p>Same as Structure.sort(). Also remaps nodes in graph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5938,7 +5940,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.substitute_group">
-<span class="sig-name descname"><span class="pre">substitute_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L653-L756"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.substitute_group" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L653-L756"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.substitute_group" title="Link to this definition"></a></dt>
 <dd><p>Builds off of Structure.substitute to replace an atom in self.structure
 with a functional group. This method also amends self.graph to
 incorporate the new functional group.</p>
@@ -5987,7 +5989,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.types_and_weights_of_connections">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_and_weights_of_connections</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.types_and_weights_of_connections" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_and_weights_of_connections</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.types_and_weights_of_connections" title="Link to this definition"></a></dt>
 <dd><p>Extract a dictionary summarizing the types and weights
 of edges in the graph.</p>
 <dl class="field-list simple">
@@ -6002,7 +6004,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.types_of_coordination_environments">
-<span class="sig-name descname"><span class="pre">types_of_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/graphs.py#L1032-L1070"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.types_of_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">types_of_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/graphs.py#L1032-L1070"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.types_of_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Extract information on the different co-ordination environments
 present in the graph.</p>
 <dl class="field-list simple">
@@ -6017,7 +6019,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.weight_statistics">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight_statistics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.weight_statistics" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight_statistics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.weight_statistics" title="Link to this definition"></a></dt>
 <dd><p>Extract a statistical summary of edge weights present in
 the graph.</p>
 <dl class="field-list simple">
@@ -6030,17 +6032,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.with_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L267-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L267-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_edges" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.with_empty_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L208-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_empty_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L208-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_empty_graph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L313-L316"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L313-L316"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -6062,7 +6064,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 solids, with or without an open element (e.g., flowing O2).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotentialInterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">grand_pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram" title="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram"><span class="pre">GrandPotentialPhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd_non_grand</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_no_mixing_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interface_reactions.py#L607-L727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotentialInterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">grand_pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram" title="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram"><span class="pre">GrandPotentialPhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd_non_grand</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_no_mixing_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interface_reactions.py#L607-L727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity" title="pymatgen.analysis.interface_reactions.InterfacialReactivity"><code class="xref py py-class docutils literal notranslate"><span class="pre">InterfacialReactivity</span></code></a></p>
 <p>Extends upon InterfacialReactivity to allow for modelling possible reactions
 at the interface between two solids in the presence of an open element. The
@@ -6096,7 +6098,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy">
-<span class="sig-name descname"><span class="pre">get_no_mixing_energy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interface_reactions.py#L680-L697"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_no_mixing_energy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interface_reactions.py#L680-L697"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy" title="Link to this definition"></a></dt>
 <dd><p>Generate the opposite number of energy above grand potential
 convex hull for both reactants.</p>
 <dl class="field-list simple">
@@ -6110,7 +6112,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interface_reactions.py#L38-L604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interface_reactions.py#L38-L604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Model an interface between two solids and its possible reactions.
 The two reactants are provided as Composition objects (c1 and c2), along with the
@@ -6146,12 +6148,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.EV_TO_KJ_PER_MOL">
-<span class="sig-name descname"><span class="pre">EV_TO_KJ_PER_MOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">96.4853</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.EV_TO_KJ_PER_MOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">EV_TO_KJ_PER_MOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">96.4853</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.EV_TO_KJ_PER_MOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_chempot_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pres</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interface_reactions.py#L529-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_chempot_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pres</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interface_reactions.py#L529-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction" title="Link to this definition"></a></dt>
 <dd><p>Get the normalized correction term Δμ for chemical potential of a gas
 phase consisting of element at given temperature and pressure,
 referenced to that in the standard state (T_std = 298.15 K,
@@ -6175,7 +6177,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.get_critical_original_kink_ratio">
-<span class="sig-name descname"><span class="pre">get_critical_original_kink_ratio</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interface_reactions.py#L236-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_critical_original_kink_ratio" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_critical_original_kink_ratio</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interface_reactions.py#L236-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_critical_original_kink_ratio" title="Link to this definition"></a></dt>
 <dd><p>Get a list of molar mixing ratio for each kink between ORIGINAL
 (instead of processed) reactant compositions. This is the
 same list as mixing ratio obtained from get_kinks method
@@ -6190,14 +6192,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.get_dataframe">
-<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interface_reactions.py#L220-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interface_reactions.py#L220-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Get a pandas DataFrame representation of the data produced by the
 get_kinks() method.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.get_kinks">
-<span class="sig-name descname"><span class="pre">get_kinks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.reaction_calculator.Reaction" title="pymatgen.analysis.reaction_calculator.Reaction"><span class="pre">Reaction</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interface_reactions.py#L135-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_kinks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_kinks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.reaction_calculator.Reaction" title="pymatgen.analysis.reaction_calculator.Reaction"><span class="pre">Reaction</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interface_reactions.py#L135-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_kinks" title="Link to this definition"></a></dt>
 <dd><p>Find all the kinks in mixing ratio where reaction products changes
 along the tie-line of composition self.c1 and composition self.c2.</p>
 <dl class="field-list simple">
@@ -6213,7 +6215,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.labels">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.labels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.labels" title="Link to this definition"></a></dt>
 <dd><p>A dictionary containing kink information:
 {index: ‘x= mixing_ratio energy= reaction_energy reaction_equation’}.
 e.g. {1: ‘x= 0 energy = 0 Mn -&gt; Mn’,</p>
@@ -6225,14 +6227,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.minimum">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">minimum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.minimum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">minimum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.minimum" title="Link to this definition"></a></dt>
 <dd><p>The minimum reaction energy E_min and corresponding mixing ratio x_min
 as tuple[float, float]: (x_min, E_min).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.plot">
-<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">plt.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interface_reactions.py#L200-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">plt.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interface_reactions.py#L200-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.plot" title="Link to this definition"></a></dt>
 <dd><p>Plots reaction energy as a function of mixing ratio x in self.c1 - self.c2 tie line.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6247,7 +6249,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.products">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">products</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.products" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">products</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.products" title="Link to this definition"></a></dt>
 <dd><p>List of formulas of potential products. e.g. [‘Li’,’O2’,’Mn’].</p>
 </dd></dl>
 
@@ -6261,7 +6263,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 of single sites in molecules and structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3582-L3650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3582-L3650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6279,7 +6281,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3617-L3650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3617-L3650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6305,7 +6307,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6317,7 +6319,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6331,7 +6333,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3431-L3498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3431-L3498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6349,7 +6351,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3466-L3498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3466-L3498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6374,7 +6376,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6386,7 +6388,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6400,7 +6402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNRelative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3506-L3574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNRelative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3506-L3574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6418,7 +6420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3541-L3574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3541-L3574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6444,7 +6446,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6456,7 +6458,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6470,7 +6472,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_real">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_real</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3653-L3655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_real" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_real</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3653-L3655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_real" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="pymatgen.analysis.local_env.BrunnerNNReal"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNReal</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6486,7 +6488,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_reciprocal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3501-L3503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_reciprocal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3501-L3503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_reciprocal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="pymatgen.analysis.local_env.BrunnerNNReciprocal"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNReciprocal</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6502,7 +6504,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_relative">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_relative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3577-L3579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_relative" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_relative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3577-L3579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_relative" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="pymatgen.analysis.local_env.BrunnerNNRelative"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNRelative</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6518,7 +6520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBondNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1577-L1729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBondNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1577-L1729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and bond orders using built-in
 pymatgen.Molecule CovalentBond functionality.</p>
@@ -6535,7 +6537,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -6548,7 +6550,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1667-L1691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1667-L1691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a MoleculeGraph object using this NearNeighbor class.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6570,7 +6572,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1623-L1665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1623-L1665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites and weights (orders) of bonds for a given
 atom.</p>
 <dl class="field-list simple">
@@ -6589,7 +6591,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info">
-<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1693-L1729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1693-L1729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info" title="Link to this definition"></a></dt>
 <dd><p>Get a certain nearest neighbor shell for a certain site.</p>
 <p>Determines all non-backtracking paths through the neighbor network
 computed by <cite>get_nn_info</cite>. The weight is determined by multiplying
@@ -6624,7 +6626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6636,7 +6638,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6650,7 +6652,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2NN</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4344-L4434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2NN</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4344-L4434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Performs a topological analysis using critic2 to obtain neighbor information, using a
 sum of atomic charge densities. If an actual charge density is available (e.g. from a
@@ -6658,7 +6660,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Init for Critic2NN.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -6671,7 +6673,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4384-L4410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4384-L4410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -6690,7 +6692,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4412-L4434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4412-L4434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6715,7 +6717,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6727,7 +6729,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6741,7 +6743,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CrystalNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weighted_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoffs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_diff_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">porous_adjustment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fingerprint_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3832-L4172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CrystalNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weighted_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoffs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_diff_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">porous_adjustment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fingerprint_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3832-L4172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>This is a custom near-neighbor method intended for use in all kinds of periodic structures
 (metals, minerals, porous structures, etc). It is based on a Voronoi algorithm and uses the
@@ -6794,24 +6796,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.NNData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NNData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_nninfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_nninfo</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3846-L3849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NNData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_nninfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_nninfo</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3846-L3849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of NNData(all_nninfo, cn_weights, cn_nninfo)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.NNData.all_nninfo">
-<span class="sig-name descname"><span class="pre">all_nninfo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.all_nninfo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_nninfo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.all_nninfo" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.NNData.cn_nninfo">
-<span class="sig-name descname"><span class="pre">cn_nninfo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.cn_nninfo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cn_nninfo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.cn_nninfo" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.NNData.cn_weights">
-<span class="sig-name descname"><span class="pre">cn_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.cn_weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cn_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.cn_weights" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -6819,7 +6821,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_cn">
-<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4079-L4104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4079-L4104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6849,7 +6851,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_cn_dict">
-<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4106-L4123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4106-L4123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn_dict" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of each element bonded to site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6873,7 +6875,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_nn_data">
-<span class="sig-name descname"><span class="pre">get_nn_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3948-L4077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3948-L4077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_data" title="Link to this definition"></a></dt>
 <dd><p>The main logic of the method to compute near neighbor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6899,7 +6901,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3913-L3946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3913-L3946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6927,7 +6929,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6939,7 +6941,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6951,7 +6953,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.transform_to_length">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transform_to_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nn_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4154-L4172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.transform_to_length" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transform_to_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nn_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4154-L4172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.transform_to_length" title="Link to this definition"></a></dt>
 <dd><p>Given NNData, transforms data to the specified fingerprint length.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6967,7 +6969,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CutOffDictNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cut_off_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4234-L4341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CutOffDictNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cut_off_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4234-L4341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>A basic NN class using a dictionary of fixed cut-off distances.
 Only pairs of elements listed in the cut-off dictionary are considered
@@ -6994,7 +6996,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 :type e.g. {: ‘Fe2+’, ‘O2-’</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7007,7 +7009,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.from_preset">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_preset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">preset</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4291-L4307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.from_preset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_preset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">preset</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4291-L4307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.from_preset" title="Link to this definition"></a></dt>
 <dd><p>Initialize a CutOffDictNN according to a preset set of cutoffs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7022,7 +7024,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4309-L4341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4309-L4341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -7047,7 +7049,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7059,7 +7061,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7073,7 +7075,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EconNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_fictive_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3658-L3770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EconNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_fictive_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3658-L3770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determines the average effective coordination number for each cation in a
 given structure using Hoppe’s algorithm.</p>
@@ -7096,7 +7098,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7109,7 +7111,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3717-L3770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L3717-L3770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -7135,7 +7137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7147,7 +7149,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7161,7 +7163,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.IsayevNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsayevNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1064-L1174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsayevNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1064-L1174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.VoronoiNN" title="pymatgen.analysis.local_env.VoronoiNN"><code class="xref py py-class docutils literal notranslate"><span class="pre">VoronoiNN</span></code></a></p>
 <p>Uses the algorithm defined in 10.1038/ncomms15679.</p>
 <p>Sites are considered neighbors if (i) they share a Voronoi facet and (ii) the
@@ -7182,7 +7184,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.IsayevNN.get_all_nn_info">
-<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1123-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_all_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1123-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_all_nn_info" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure.</p>
@@ -7196,7 +7198,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.IsayevNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1100-L1121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1100-L1121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor site information.</p>
 <p>Gets the associated image locations and weights of the site with index n
 in structure using Voronoi decomposition and distance cutoff.</p>
@@ -7226,7 +7228,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JmolNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_bond_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1209-L1321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JmolNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_bond_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1209-L1321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using an emulation
 of Jmol’s default autoBond() algorithm. This version of the algorithm
@@ -7246,7 +7248,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7259,7 +7261,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.get_max_bond_distance">
-<span class="sig-name descname"><span class="pre">get_max_bond_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1_sym</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2_sym</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1268-L1279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_max_bond_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_bond_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1_sym</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2_sym</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1268-L1279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_max_bond_distance" title="Link to this definition"></a></dt>
 <dd><p>Use Jmol algorithm to determine bond length from atomic parameters.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7279,7 +7281,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1281-L1321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1281-L1321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the bond identification
 algorithm underlying Jmol.</p>
@@ -7307,7 +7309,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7319,7 +7321,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7333,7 +7335,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalStructOrderParams</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2160-L3428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalStructOrderParams</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2160-L3428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class permits the calculation of various types of local
 structure order parameters.</p>
@@ -7468,7 +7470,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms">
-<span class="sig-name descname"><span class="pre">compute_trigonometric_terms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2410-L2444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_trigonometric_terms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2410-L2444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms" title="Link to this definition"></a></dt>
 <dd><p>Compute trigonometric terms that are required to calculate
 bond orientational order parameters using internal variables.</p>
 <dl class="field-list simple">
@@ -7492,7 +7494,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters">
-<span class="sig-name descname"><span class="pre">get_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_neighs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2825-L3428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_neighs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2825-L3428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters" title="Link to this definition"></a></dt>
 <dd><p>Compute all order parameters of site n.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7548,7 +7550,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters">
-<span class="sig-name descname"><span class="pre">get_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2808-L2823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2808-L2823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters" title="Link to this definition"></a></dt>
 <dd><p>Get parameters associated with calculation of the order
 parameter that was defined at the index provided.</p>
 <p>Attention: the parameters do not need to equal those originally
@@ -7568,7 +7570,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_q2">
-<span class="sig-name descname"><span class="pre">get_q2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2446-L2511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_q2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2446-L2511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q2" title="Link to this definition"></a></dt>
 <dd><p>Calculates the value of the bond orientational order parameter of
 weight l=2. If the function is called with non-empty lists of
 polar and azimuthal angles the corresponding trigonometric terms
@@ -7596,7 +7598,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_q4">
-<span class="sig-name descname"><span class="pre">get_q4</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2513-L2620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_q4</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2513-L2620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q4" title="Link to this definition"></a></dt>
 <dd><p>Calculates the value of the bond orientational order parameter of
 weight l=4. If the function is called with non-empty lists of
 polar and azimuthal angles the corresponding trigonometric terms
@@ -7624,7 +7626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_q6">
-<span class="sig-name descname"><span class="pre">get_q6</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2622-L2791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_q6</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2622-L2791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q6" title="Link to this definition"></a></dt>
 <dd><p>Calculates the value of the bond orientational order parameter of
 weight l=6. If the function is called with non-empty lists of
 polar and azimuthal angles the corresponding trigonometric terms
@@ -7652,7 +7654,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_type">
-<span class="sig-name descname"><span class="pre">get_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2793-L2806"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2793-L2806"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_type" title="Link to this definition"></a></dt>
 <dd><p>Get type of order parameter at the index provided and
 represented by a short string.</p>
 <dl class="field-list simple">
@@ -7671,14 +7673,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.last_nneigh">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">last_nneigh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.last_nneigh" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">last_nneigh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.last_nneigh" title="Link to this definition"></a></dt>
 <dd><p>Number of neighbors encountered during the most recent order parameter calculation.
 A value of -1 indicates that no such calculation has yet been performed for this instance.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.num_ops">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.num_ops" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.num_ops" title="Link to this definition"></a></dt>
 <dd><p>Number of different order parameters that are targeted to be calculated.</p>
 </dd></dl>
 
@@ -7686,7 +7688,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumDistanceNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">get_all_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1324-L1414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumDistanceNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">get_all_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1324-L1414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using the
 nearest neighbor(s) at distance, d_min, plus all neighbors
@@ -7706,7 +7708,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7719,7 +7721,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1371-L1414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1371-L1414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the closest neighbor
 distance-based method.</p>
@@ -7746,7 +7748,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7758,7 +7760,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7772,7 +7774,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumOKeeffeNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1732-L1823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumOKeeffeNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1732-L1823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using the
 neighbor(s) at closest relative distance, d_min_OKeffee, plus some
@@ -7791,7 +7793,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7804,7 +7806,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1777-L1823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1777-L1823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the closest relative
 neighbor distance-based method with O’Keeffe parameters.</p>
@@ -7832,7 +7834,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7844,7 +7846,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7858,7 +7860,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumVIRENN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumVIRENN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1826-L1900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumVIRENN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1826-L1900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using the
 neighbor(s) at closest relative distance, d_min_VIRE, plus some
@@ -7877,7 +7879,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1862-L1900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1862-L1900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the closest relative
 neighbor distance-based method with VIRE atomic/ionic radii.</p>
@@ -7905,7 +7907,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumVIRENN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7917,7 +7919,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumVIRENN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7931,13 +7933,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NearNeighbors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L241-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NearNeighbors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L241-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Base class to determine near neighbors that typically include nearest
 neighbors and others that are within some tolerable distance.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7950,7 +7952,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info">
-<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L422-L432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L422-L432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get a listing of all neighbors for all sites in a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7968,7 +7970,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L602-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L602-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a StructureGraph object using this NearNeighbor class. Requires pip install networkx.</p>
 <p>NOTE: The StructureGraph will not contain sites or bonds that are equivalent under lattice
 vector translations. For more details please see the following discussion:
@@ -8000,7 +8002,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_cn">
-<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">False</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L303-L330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">False</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L303-L330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn" title="Link to this definition"></a></dt>
 <dt class="sig sig-object py">
 <span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">True</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span></dt>
 <dd><p>Get coordination number, CN, of site with index n in structure.</p>
@@ -8030,7 +8032,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_cn_dict">
-<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L332-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L332-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn_dict" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of each element bonded to site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8054,7 +8056,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters">
-<span class="sig-name descname"><span class="pre">get_local_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L652-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_local_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L652-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters" title="Link to this definition"></a></dt>
 <dd><p>Calculate those local structure order parameters for
 the given site whose ideal CN corresponds to the
 underlying motif (e.g., CN=4, then calculate the
@@ -8082,7 +8084,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn">
-<span class="sig-name descname"><span class="pre">get_nn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L362-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L362-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn" title="Link to this definition"></a></dt>
 <dd><p>Get near neighbors of site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8103,7 +8105,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn_images">
-<span class="sig-name descname"><span class="pre">get_nn_images</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L388-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_images" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_images</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L388-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_images" title="Link to this definition"></a></dt>
 <dd><p>Get image location of all near neighbors of site with index n in
 structure.</p>
 <dl class="field-list simple">
@@ -8129,7 +8131,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L403-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L403-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n.</p>
 <dl class="field-list simple">
@@ -8159,7 +8161,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info">
-<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L434-L475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L434-L475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info" title="Link to this definition"></a></dt>
 <dd><p>Get a certain nearest neighbor shell for a certain site.</p>
 <p>Determines all non-backtracking paths through the neighbor network
 computed by <cite>get_nn_info</cite>. The weight is determined by multiplying
@@ -8194,7 +8196,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites">
-<span class="sig-name descname"><span class="pre">get_weights_of_nn_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L375-L386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_weights_of_nn_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L375-L386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites" title="Link to this definition"></a></dt>
 <dd><p>Get weight associated with each near neighbor of site with
 index n in structure.</p>
 <dl class="field-list simple">
@@ -8215,7 +8217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -8227,7 +8229,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -8241,7 +8243,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OpenBabelNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1417-L1574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OpenBabelNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1417-L1574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and bond orders using OpenBabel API.</p>
 <p>NOTE: This strategy is only appropriate for molecules, and not for
@@ -8256,7 +8258,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -8269,7 +8271,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1513-L1536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1513-L1536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a MoleculeGraph object using this NearNeighbor
 class. Requires the optional dependency networkx
 (pip install networkx).</p>
@@ -8293,7 +8295,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1464-L1511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1464-L1511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites and weights (orders) of bonds for a given
 atom.</p>
 <dl class="field-list simple">
@@ -8315,7 +8317,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info">
-<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1538-L1574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1538-L1574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info" title="Link to this definition"></a></dt>
 <dd><p>Get a certain nearest neighbor shell for a certain site.</p>
 <p>Determines all non-backtracking paths through the neighbor network
 computed by <cite>get_nn_info</cite>. The weight is determined by multiplying
@@ -8350,7 +8352,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -8362,7 +8364,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -8376,7 +8378,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ValenceIonicRadiusEvaluator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L66-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ValenceIonicRadiusEvaluator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L66-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Computes site valences and ionic radii for a structure using bond valence
 analyzer.</p>
@@ -8387,19 +8389,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.radii">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.radii" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.radii" title="Link to this definition"></a></dt>
 <dd><p>List of ionic radii of elements in the order of sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.structure" title="Link to this definition"></a></dt>
 <dd><p>Oxidation state decorated structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.valences">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valences</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.valences" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valences</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.valences" title="Link to this definition"></a></dt>
 <dd><p>List of oxidation states of elements in the order of sites.</p>
 </dd></dl>
 
@@ -8407,7 +8409,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'solid_angle'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L692-L1061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'solid_angle'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L692-L1061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Uses a Voronoi algorithm to determine near neighbors for each site in a
 structure.</p>
@@ -8430,7 +8432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info">
-<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1017-L1026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1017-L1026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure.</p>
@@ -8443,7 +8445,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra">
-<span class="sig-name descname"><span class="pre">get_all_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L803-L865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L803-L865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra" title="Link to this definition"></a></dt>
 <dd><p>Get the Voronoi polyhedra for all site in a simulation cell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8473,7 +8475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L997-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L997-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure
 using Voronoi decomposition.</p>
@@ -8500,7 +8502,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra">
-<span class="sig-name descname"><span class="pre">get_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L749-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L749-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra" title="Link to this definition"></a></dt>
 <dd><p>Get a weighted polyhedra around a site.</p>
 <p>See ref: A Proposed Rigorous Definition of Coordination Number,
 M. O’Keeffe, Acta Cryst. (1979). A35, 772-775</p>
@@ -8536,7 +8538,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -8548,7 +8550,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -8562,7 +8564,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.get_neighbors_of_site_with_index">
-<span class="sig-name descname"><span class="pre">get_neighbors_of_site_with_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2036-L2064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_neighbors_of_site_with_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_of_site_with_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2036-L2064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_neighbors_of_site_with_index" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site using a specific neighbor-finding method.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8586,7 +8588,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.get_okeeffe_distance_prediction">
-<span class="sig-name descname"><span class="pre">get_okeeffe_distance_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2010-L2033"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_distance_prediction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_okeeffe_distance_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2010-L2033"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_distance_prediction" title="Link to this definition"></a></dt>
 <dd><p>Get an estimate of the bond valence parameter (bond length) using
 the derived parameters from ‘Atoms Sizes and Bond Lengths in Molecules
 and Crystals’ (O’Keeffe &amp; Brese, 1991). The estimate is based on two
@@ -8609,7 +8611,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.get_okeeffe_params">
-<span class="sig-name descname"><span class="pre">get_okeeffe_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1988-L2007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_okeeffe_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1988-L2007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_params" title="Link to this definition"></a></dt>
 <dd><p>Get the elemental parameters related to atom size and electronegativity which are
 used for estimating bond-valence parameters (bond length) of pairs of atoms on the
 basis of data provided in ‘Atoms Sizes and Bond Lengths in Molecules and Crystals’
@@ -8629,7 +8631,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.gramschmidt">
-<span class="sig-name descname"><span class="pre">gramschmidt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vin</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uin</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2142-L2157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.gramschmidt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gramschmidt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vin</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uin</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2142-L2157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.gramschmidt" title="Link to this definition"></a></dt>
 <dd><p>Get that part of the first input vector
 that is orthogonal to the second input vector.
 The output vector is not normalized.</p>
@@ -8645,7 +8647,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.metal_edge_extender">
-<span class="sig-name descname"><span class="pre">metal_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('Li',</span> <span class="pre">'Mg',</span> <span class="pre">'Ca',</span> <span class="pre">'Zn',</span> <span class="pre">'B',</span> <span class="pre">'Al')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinators</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('O',</span> <span class="pre">'N',</span> <span class="pre">'F',</span> <span class="pre">'S',</span> <span class="pre">'Cl')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4462-L4534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.metal_edge_extender" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">metal_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('Li',</span> <span class="pre">'Mg',</span> <span class="pre">'Ca',</span> <span class="pre">'Zn',</span> <span class="pre">'B',</span> <span class="pre">'Al')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinators</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('O',</span> <span class="pre">'N',</span> <span class="pre">'F',</span> <span class="pre">'S',</span> <span class="pre">'Cl')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4462-L4534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.metal_edge_extender" title="Link to this definition"></a></dt>
 <dd><p>Identify and add missed coordinate bond edges for metals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8681,7 +8683,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.oxygen_edge_extender">
-<span class="sig-name descname"><span class="pre">oxygen_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4437-L4459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.oxygen_edge_extender" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxygen_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L4437-L4459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.oxygen_edge_extender" title="Link to this definition"></a></dt>
 <dd><p>Identify and add missed O-C or O-H bonds. This is particularly
 important when oxygen is forming three bonds, e.g. in H3O+ or XOH2+.
 See <a class="reference external" href="https://github.com/materialsproject/pymatgen/pull/2903">https://github.com/materialsproject/pymatgen/pull/2903</a> for details.</p>
@@ -8700,7 +8702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.site_is_of_motif_type">
-<span class="sig-name descname"><span class="pre">site_is_of_motif_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2067-L2139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.site_is_of_motif_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site_is_of_motif_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L2067-L2139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.site_is_of_motif_type" title="Link to this definition"></a></dt>
 <dd><p>Get the motif type of the site with index n in structure struct;
 currently featuring “tetrahedral”, “octahedral”, “bcc”, and “cp”
 (close-packed: fcc and hcp) as well as “square pyramidal” and
@@ -8735,7 +8737,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.solid_angle">
-<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1935-L1968"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.solid_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1935-L1968"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.solid_angle" title="Link to this definition"></a></dt>
 <dd><p>Helper method to calculate the solid angle of a set of coords from the
 center.</p>
 <dl class="field-list simple">
@@ -8753,7 +8755,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.vol_tetra">
-<span class="sig-name descname"><span class="pre">vol_tetra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vt1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt4</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1971-L1985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.vol_tetra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_tetra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vt1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt4</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/local_env.py#L1971-L1985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.vol_tetra" title="Link to this definition"></a></dt>
 <dd><p>Calculate the volume of a tetrahedron, given the four vertices of vt1,
 vt2, vt3 and vt4.</p>
 <dl class="field-list simple">
@@ -8786,14 +8788,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 you can find at <a class="reference external" href="https://github.com/charnley/rmsd">https://github.com/charnley/rmsd</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractMolAtomMapper</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L48-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractMolAtomMapper</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L48-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract molecular atom order mapping class. A mapping will be able to
 find the uniform atom order of two molecules that can pair the
 geometrically equivalent atoms.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L86-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L86-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -8806,7 +8808,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.get_molecule_hash">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L73-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L73-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
 <dd><p>Defines a hash for molecules. This allows molecules to be grouped
 efficiently for comparison.</p>
 <dl class="field-list simple">
@@ -8821,7 +8823,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.uniform_labels">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L55-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L55-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
 <dd><p>Pair the geometrically equivalent atoms of the molecules.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8851,7 +8853,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BruteForceOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L826-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BruteForceOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L826-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.molecule_matcher.KabschMatcher" title="pymatgen.analysis.molecule_matcher.KabschMatcher"><code class="xref py py-class docutils literal notranslate"><span class="pre">KabschMatcher</span></code></a></p>
 <p>Finding the best match between molecules by selecting molecule order
 with the smallest RMSD from all the possible order combinations.</p>
@@ -8866,7 +8868,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L904-L924"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L904-L924"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Order, rotate and transform <cite>p</cite> molecule according to the best match.</p>
 <p>A <cite>ValueError</cite> will be raised when the total number of possible combinations
 become unfeasible (more than a million combinations).</p>
@@ -8889,7 +8891,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.match">
-<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_warning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L835-L902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.match" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_warning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L835-L902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.match" title="Link to this definition"></a></dt>
 <dd><p>Similar as <cite>KabschMatcher.match</cite> but this method also finds the order of
 atoms which belongs to the best match.</p>
 <p>A <cite>ValueError</cite> will be raised when the total number of possible combinations
@@ -8915,7 +8917,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.permutations">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L926-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.permutations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L926-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.permutations" title="Link to this definition"></a></dt>
 <dd><p>Generate all the possible permutations of atom order. To achieve better
 performance all the cases where the atoms are different has been ignored.</p>
 </dd></dl>
@@ -8924,7 +8926,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.GeneticOrderMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GeneticOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L1149-L1301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GeneticOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L1149-L1301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.molecule_matcher.KabschMatcher" title="pymatgen.analysis.molecule_matcher.KabschMatcher"><code class="xref py py-class docutils literal notranslate"><span class="pre">KabschMatcher</span></code></a></p>
 <p>This method was inspired by genetic algorithms and tries to match molecules
 based on their already matched fragments.</p>
@@ -8953,7 +8955,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L1209-L1235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L1209-L1235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Order, rotate and transform all of the matched <cite>p</cite> molecule
 according to the given <cite>threshold</cite>.</p>
 <dl class="field-list simple">
@@ -8976,7 +8978,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.match">
-<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L1184-L1207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.match" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L1184-L1207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.match" title="Link to this definition"></a></dt>
 <dd><p>Similar as <cite>KabschMatcher.match</cite> but this method also finds all of the
 possible atomic orders according to the <cite>threshold</cite>.</p>
 <dl class="field-list simple">
@@ -8997,7 +8999,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.permutations">
-<span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L1237-L1301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.permutations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L1237-L1301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.permutations" title="Link to this definition"></a></dt>
 <dd><p>Generate all of possible permutations of atom order according the threshold.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9013,7 +9015,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HungarianOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L937-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HungarianOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L937-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.molecule_matcher.KabschMatcher" title="pymatgen.analysis.molecule_matcher.KabschMatcher"><code class="xref py py-class docutils literal notranslate"><span class="pre">KabschMatcher</span></code></a></p>
 <p>Pre-align the molecules based on their principal inertia
 axis and then re-orders the input atom list using the Hungarian method.</p>
@@ -9029,7 +9031,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L1000-L1017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L1000-L1017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Order, rotate and transform <cite>p</cite> molecule according to the best match.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9047,7 +9049,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.get_principal_axis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_principal_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L1090-L1116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.get_principal_axis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_principal_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L1090-L1116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.get_principal_axis" title="Link to this definition"></a></dt>
 <dd><p>Get the molecule’s principal axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9064,7 +9066,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.match">
-<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L948-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.match" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L948-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.match" title="Link to this definition"></a></dt>
 <dd><p>Similar as <cite>KabschMatcher.match</cite> but this method also finds the order of
 atoms which belongs to the best match.</p>
 <dl class="field-list simple">
@@ -9085,7 +9087,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.permutations">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_centroid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_centroid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L1019-L1088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.permutations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_centroid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_centroid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L1019-L1088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.permutations" title="Link to this definition"></a></dt>
 <dd><p>Generate two possible permutations of atom order. This method uses the principle component
 of the inertia tensor to pre-align the molecules and hungarian method to determine the order.
 There are always two possible permutation depending on the way to pre-aligning the molecules.</p>
@@ -9108,7 +9110,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.rotation_matrix_vectors">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotation_matrix_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L1118-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.rotation_matrix_vectors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotation_matrix_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L1118-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.rotation_matrix_vectors" title="Link to this definition"></a></dt>
 <dd><p>Get the rotation matrix that rotates v1 onto v2 using
 Rodrigues’ rotation formula.</p>
 <p>See more: <a class="reference external" href="https://math.stackexchange.com/a/476311">https://math.stackexchange.com/a/476311</a></p>
@@ -9129,7 +9131,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.InchiMolAtomMapper">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InchiMolAtomMapper</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L200-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InchiMolAtomMapper</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L200-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper" title="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractMolAtomMapper</span></code></a></p>
 <p>Pair atoms by inchi labels.</p>
 <dl class="field-list simple">
@@ -9139,13 +9141,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L211-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L211-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L220-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L220-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict Representation.</p>
@@ -9158,13 +9160,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.get_molecule_hash">
-<span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L558-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L558-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
 <dd><p>Return inchi as molecular hash.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.uniform_labels">
-<span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L514-L556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L514-L556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -9182,18 +9184,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsomorphismMolAtomMapper</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L110-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsomorphismMolAtomMapper</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L110-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper" title="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractMolAtomMapper</span></code></a></p>
 <p>Pair atoms by isomorphism permutations in the OpenBabel::OBAlign class.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L180-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L180-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L188-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L188-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -9206,13 +9208,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.get_molecule_hash">
-<span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L171-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L171-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
 <dd><p>Return inchi as molecular hash.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.uniform_labels">
-<span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L113-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L113-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
 <dd><p>Pair the geometrically equivalent atoms of the molecules.
 Calculate RMSD on all possible isomorphism mappings and return mapping
 with the least RMSD.</p>
@@ -9244,7 +9246,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.KabschMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KabschMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L714-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KabschMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L714-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Molecule matcher using Kabsch algorithm.</p>
 <p>The Kabsch algorithm capable aligning two molecules by finding the parameters
@@ -9261,7 +9263,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.KabschMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L774-L792"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L774-L792"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Rotate and transform <cite>p</cite> molecule according to the best match.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9279,7 +9281,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.KabschMatcher.kabsch">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kabsch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">P</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Q</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L794-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.kabsch" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kabsch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">P</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Q</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L794-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.kabsch" title="Link to this definition"></a></dt>
 <dd><p>The Kabsch algorithm is a method for calculating the optimal rotation matrix
 that minimizes the root mean squared deviation (RMSD) between two paired sets of points
 P and Q, centered around the their centroid.</p>
@@ -9304,7 +9306,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.KabschMatcher.match">
-<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L734-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.match" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L734-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.match" title="Link to this definition"></a></dt>
 <dd><p>Using the Kabsch algorithm the alignment of two molecules (P, Q)
 happens in three steps:
 - translate the P and Q into their centroid
@@ -9334,7 +9336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mapper</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L564-L711"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mapper</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L564-L711"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Match molecules and identify whether molecules are the same.</p>
 <dl class="field-list simple">
@@ -9349,13 +9351,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L689-L697"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L689-L697"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L583-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L583-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Fit two molecules.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9375,7 +9377,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L699-L711"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L699-L711"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -9388,7 +9390,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher.get_rmsd">
-<span class="sig-name descname"><span class="pre">get_rmsd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L595-L605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.get_rmsd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rmsd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L595-L605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.get_rmsd" title="Link to this definition"></a></dt>
 <dd><p>Get RMSD between two molecule with arbitrary atom order.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9400,7 +9402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher.group_molecules">
-<span class="sig-name descname"><span class="pre">group_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_matcher.py#L647-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.group_molecules" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_matcher.py#L647-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.group_molecules" title="Link to this definition"></a></dt>
 <dd><p>Group molecules by structural equality.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9428,20 +9430,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 comparisons without the atom order correspondence prerequisite.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.CovalentRadius">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentRadius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L34-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.CovalentRadius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentRadius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L34-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.CovalentRadius" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Covalent radius of the elements.</p>
 <p>Beatriz C. et al. Dalton Trans. 2008, 2832-2838. <a class="reference external" href="https://doi.org/10.1039/b801115j">https://doi.org/10.1039/b801115j</a></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.CovalentRadius.radius">
-<span class="sig-name descname"><span class="pre">radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Ac':</span> <span class="pre">2.15,</span> <span class="pre">'Ag':</span> <span class="pre">1.45,</span> <span class="pre">'Al':</span> <span class="pre">1.21,</span> <span class="pre">'Am':</span> <span class="pre">1.8,</span> <span class="pre">'Ar':</span> <span class="pre">1.06,</span> <span class="pre">'As':</span> <span class="pre">1.19,</span> <span class="pre">'At':</span> <span class="pre">1.5,</span> <span class="pre">'Au':</span> <span class="pre">1.36,</span> <span class="pre">'B':</span> <span class="pre">0.84,</span> <span class="pre">'Ba':</span> <span class="pre">2.15,</span> <span class="pre">'Be':</span> <span class="pre">0.96,</span> <span class="pre">'Bi':</span> <span class="pre">1.48,</span> <span class="pre">'Br':</span> <span class="pre">1.2,</span> <span class="pre">'C':</span> <span class="pre">0.73,</span> <span class="pre">'Ca':</span> <span class="pre">1.76,</span> <span class="pre">'Cd':</span> <span class="pre">1.44,</span> <span class="pre">'Ce':</span> <span class="pre">2.04,</span> <span class="pre">'Cl':</span> <span class="pre">1.02,</span> <span class="pre">'Cm':</span> <span class="pre">1.69,</span> <span class="pre">'Co':</span> <span class="pre">1.38,</span> <span class="pre">'Cr':</span> <span class="pre">1.39,</span> <span class="pre">'Cs':</span> <span class="pre">2.44,</span> <span class="pre">'Cu':</span> <span class="pre">1.32,</span> <span class="pre">'Dy':</span> <span class="pre">1.92,</span> <span class="pre">'Er':</span> <span class="pre">1.89,</span> <span class="pre">'Eu':</span> <span class="pre">1.98,</span> <span class="pre">'F':</span> <span class="pre">0.57,</span> <span class="pre">'Fe':</span> <span class="pre">1.42,</span> <span class="pre">'Fr':</span> <span class="pre">2.6,</span> <span class="pre">'Ga':</span> <span class="pre">1.22,</span> <span class="pre">'Gd':</span> <span class="pre">1.96,</span> <span class="pre">'Ge':</span> <span class="pre">1.2,</span> <span class="pre">'H':</span> <span class="pre">0.31,</span> <span class="pre">'He':</span> <span class="pre">0.28,</span> <span class="pre">'Hf':</span> <span class="pre">1.75,</span> <span class="pre">'Hg':</span> <span class="pre">1.32,</span> <span class="pre">'Ho':</span> <span class="pre">1.92,</span> <span class="pre">'I':</span> <span class="pre">1.39,</span> <span class="pre">'In':</span> <span class="pre">1.42,</span> <span class="pre">'Ir':</span> <span class="pre">1.41,</span> <span class="pre">'K':</span> <span class="pre">2.03,</span> <span class="pre">'Kr':</span> <span class="pre">1.16,</span> <span class="pre">'La':</span> <span class="pre">2.07,</span> <span class="pre">'Li':</span> <span class="pre">1.28,</span> <span class="pre">'Lu':</span> <span class="pre">1.87,</span> <span class="pre">'Mg':</span> <span class="pre">1.41,</span> <span class="pre">'Mn':</span> <span class="pre">1.5,</span> <span class="pre">'Mo':</span> <span class="pre">1.54,</span> <span class="pre">'N':</span> <span class="pre">0.71,</span> <span class="pre">'Na':</span> <span class="pre">1.66,</span> <span class="pre">'Nb':</span> <span class="pre">1.64,</span> <span class="pre">'Nd':</span> <span class="pre">2.01,</span> <span class="pre">'Ne':</span> <span class="pre">0.58,</span> <span class="pre">'Ni':</span> <span class="pre">1.24,</span> <span class="pre">'Np':</span> <span class="pre">1.9,</span> <span class="pre">'O':</span> <span class="pre">0.66,</span> <span class="pre">'Os':</span> <span class="pre">1.44,</span> <span class="pre">'P':</span> <span class="pre">1.07,</span> <span class="pre">'Pa':</span> <span class="pre">2,</span> <span class="pre">'Pb':</span> <span class="pre">1.46,</span> <span class="pre">'Pd':</span> <span class="pre">1.39,</span> <span class="pre">'Pm':</span> <span class="pre">1.99,</span> <span class="pre">'Po':</span> <span class="pre">1.4,</span> <span class="pre">'Pr':</span> <span class="pre">2.03,</span> <span class="pre">'Pt':</span> <span class="pre">1.36,</span> <span class="pre">'Pu':</span> <span class="pre">1.87,</span> <span class="pre">'Ra':</span> <span class="pre">2.21,</span> <span class="pre">'Rb':</span> <span class="pre">2.2,</span> <span class="pre">'Re':</span> <span class="pre">1.51,</span> <span class="pre">'Rh':</span> <span class="pre">1.42,</span> <span class="pre">'Rn':</span> <span class="pre">1.5,</span> <span class="pre">'Ru':</span> <span class="pre">1.46,</span> <span class="pre">'S':</span> <span class="pre">1.05,</span> <span class="pre">'Sb':</span> <span class="pre">1.39,</span> <span class="pre">'Sc':</span> <span class="pre">1.7,</span> <span class="pre">'Se':</span> <span class="pre">1.2,</span> <span class="pre">'Si':</span> <span class="pre">1.11,</span> <span class="pre">'Sm':</span> <span class="pre">1.98,</span> <span class="pre">'Sn':</span> <span class="pre">1.39,</span> <span class="pre">'Sr':</span> <span class="pre">1.95,</span> <span class="pre">'Ta':</span> <span class="pre">1.7,</span> <span class="pre">'Tb':</span> <span class="pre">1.94,</span> <span class="pre">'Tc':</span> <span class="pre">1.47,</span> <span class="pre">'Te':</span> <span class="pre">1.38,</span> <span class="pre">'Th':</span> <span class="pre">2.06,</span> <span class="pre">'Ti':</span> <span class="pre">1.6,</span> <span class="pre">'Tl':</span> <span class="pre">1.45,</span> <span class="pre">'Tm':</span> <span class="pre">1.9,</span> <span class="pre">'U':</span> <span class="pre">1.96,</span> <span class="pre">'V':</span> <span class="pre">1.53,</span> <span class="pre">'W':</span> <span class="pre">1.62,</span> <span class="pre">'Xe':</span> <span class="pre">1.4,</span> <span class="pre">'Y':</span> <span class="pre">1.9,</span> <span class="pre">'Yb':</span> <span class="pre">1.87,</span> <span class="pre">'Zn':</span> <span class="pre">1.22,</span> <span class="pre">'Zr':</span> <span class="pre">1.75}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.CovalentRadius.radius" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Ac':</span> <span class="pre">2.15,</span> <span class="pre">'Ag':</span> <span class="pre">1.45,</span> <span class="pre">'Al':</span> <span class="pre">1.21,</span> <span class="pre">'Am':</span> <span class="pre">1.8,</span> <span class="pre">'Ar':</span> <span class="pre">1.06,</span> <span class="pre">'As':</span> <span class="pre">1.19,</span> <span class="pre">'At':</span> <span class="pre">1.5,</span> <span class="pre">'Au':</span> <span class="pre">1.36,</span> <span class="pre">'B':</span> <span class="pre">0.84,</span> <span class="pre">'Ba':</span> <span class="pre">2.15,</span> <span class="pre">'Be':</span> <span class="pre">0.96,</span> <span class="pre">'Bi':</span> <span class="pre">1.48,</span> <span class="pre">'Br':</span> <span class="pre">1.2,</span> <span class="pre">'C':</span> <span class="pre">0.73,</span> <span class="pre">'Ca':</span> <span class="pre">1.76,</span> <span class="pre">'Cd':</span> <span class="pre">1.44,</span> <span class="pre">'Ce':</span> <span class="pre">2.04,</span> <span class="pre">'Cl':</span> <span class="pre">1.02,</span> <span class="pre">'Cm':</span> <span class="pre">1.69,</span> <span class="pre">'Co':</span> <span class="pre">1.38,</span> <span class="pre">'Cr':</span> <span class="pre">1.39,</span> <span class="pre">'Cs':</span> <span class="pre">2.44,</span> <span class="pre">'Cu':</span> <span class="pre">1.32,</span> <span class="pre">'Dy':</span> <span class="pre">1.92,</span> <span class="pre">'Er':</span> <span class="pre">1.89,</span> <span class="pre">'Eu':</span> <span class="pre">1.98,</span> <span class="pre">'F':</span> <span class="pre">0.57,</span> <span class="pre">'Fe':</span> <span class="pre">1.42,</span> <span class="pre">'Fr':</span> <span class="pre">2.6,</span> <span class="pre">'Ga':</span> <span class="pre">1.22,</span> <span class="pre">'Gd':</span> <span class="pre">1.96,</span> <span class="pre">'Ge':</span> <span class="pre">1.2,</span> <span class="pre">'H':</span> <span class="pre">0.31,</span> <span class="pre">'He':</span> <span class="pre">0.28,</span> <span class="pre">'Hf':</span> <span class="pre">1.75,</span> <span class="pre">'Hg':</span> <span class="pre">1.32,</span> <span class="pre">'Ho':</span> <span class="pre">1.92,</span> <span class="pre">'I':</span> <span class="pre">1.39,</span> <span class="pre">'In':</span> <span class="pre">1.42,</span> <span class="pre">'Ir':</span> <span class="pre">1.41,</span> <span class="pre">'K':</span> <span class="pre">2.03,</span> <span class="pre">'Kr':</span> <span class="pre">1.16,</span> <span class="pre">'La':</span> <span class="pre">2.07,</span> <span class="pre">'Li':</span> <span class="pre">1.28,</span> <span class="pre">'Lu':</span> <span class="pre">1.87,</span> <span class="pre">'Mg':</span> <span class="pre">1.41,</span> <span class="pre">'Mn':</span> <span class="pre">1.5,</span> <span class="pre">'Mo':</span> <span class="pre">1.54,</span> <span class="pre">'N':</span> <span class="pre">0.71,</span> <span class="pre">'Na':</span> <span class="pre">1.66,</span> <span class="pre">'Nb':</span> <span class="pre">1.64,</span> <span class="pre">'Nd':</span> <span class="pre">2.01,</span> <span class="pre">'Ne':</span> <span class="pre">0.58,</span> <span class="pre">'Ni':</span> <span class="pre">1.24,</span> <span class="pre">'Np':</span> <span class="pre">1.9,</span> <span class="pre">'O':</span> <span class="pre">0.66,</span> <span class="pre">'Os':</span> <span class="pre">1.44,</span> <span class="pre">'P':</span> <span class="pre">1.07,</span> <span class="pre">'Pa':</span> <span class="pre">2,</span> <span class="pre">'Pb':</span> <span class="pre">1.46,</span> <span class="pre">'Pd':</span> <span class="pre">1.39,</span> <span class="pre">'Pm':</span> <span class="pre">1.99,</span> <span class="pre">'Po':</span> <span class="pre">1.4,</span> <span class="pre">'Pr':</span> <span class="pre">2.03,</span> <span class="pre">'Pt':</span> <span class="pre">1.36,</span> <span class="pre">'Pu':</span> <span class="pre">1.87,</span> <span class="pre">'Ra':</span> <span class="pre">2.21,</span> <span class="pre">'Rb':</span> <span class="pre">2.2,</span> <span class="pre">'Re':</span> <span class="pre">1.51,</span> <span class="pre">'Rh':</span> <span class="pre">1.42,</span> <span class="pre">'Rn':</span> <span class="pre">1.5,</span> <span class="pre">'Ru':</span> <span class="pre">1.46,</span> <span class="pre">'S':</span> <span class="pre">1.05,</span> <span class="pre">'Sb':</span> <span class="pre">1.39,</span> <span class="pre">'Sc':</span> <span class="pre">1.7,</span> <span class="pre">'Se':</span> <span class="pre">1.2,</span> <span class="pre">'Si':</span> <span class="pre">1.11,</span> <span class="pre">'Sm':</span> <span class="pre">1.98,</span> <span class="pre">'Sn':</span> <span class="pre">1.39,</span> <span class="pre">'Sr':</span> <span class="pre">1.95,</span> <span class="pre">'Ta':</span> <span class="pre">1.7,</span> <span class="pre">'Tb':</span> <span class="pre">1.94,</span> <span class="pre">'Tc':</span> <span class="pre">1.47,</span> <span class="pre">'Te':</span> <span class="pre">1.38,</span> <span class="pre">'Th':</span> <span class="pre">2.06,</span> <span class="pre">'Ti':</span> <span class="pre">1.6,</span> <span class="pre">'Tl':</span> <span class="pre">1.45,</span> <span class="pre">'Tm':</span> <span class="pre">1.9,</span> <span class="pre">'U':</span> <span class="pre">1.96,</span> <span class="pre">'V':</span> <span class="pre">1.53,</span> <span class="pre">'W':</span> <span class="pre">1.62,</span> <span class="pre">'Xe':</span> <span class="pre">1.4,</span> <span class="pre">'Y':</span> <span class="pre">1.9,</span> <span class="pre">'Yb':</span> <span class="pre">1.87,</span> <span class="pre">'Zn':</span> <span class="pre">1.22,</span> <span class="pre">'Zr':</span> <span class="pre">1.75}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.CovalentRadius.radius" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeStructureComparator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bond_length_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">covalent_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'Ac':</span> <span class="pre">2.15,</span> <span class="pre">'Ag':</span> <span class="pre">1.45,</span> <span class="pre">'Al':</span> <span class="pre">1.21,</span> <span class="pre">'Am':</span> <span class="pre">1.8,</span> <span class="pre">'Ar':</span> <span class="pre">1.06,</span> <span class="pre">'As':</span> <span class="pre">1.19,</span> <span class="pre">'At':</span> <span class="pre">1.5,</span> <span class="pre">'Au':</span> <span class="pre">1.36,</span> <span class="pre">'B':</span> <span class="pre">0.84,</span> <span class="pre">'Ba':</span> <span class="pre">2.15,</span> <span class="pre">'Be':</span> <span class="pre">0.96,</span> <span class="pre">'Bi':</span> <span class="pre">1.48,</span> <span class="pre">'Br':</span> <span class="pre">1.2,</span> <span class="pre">'C':</span> <span class="pre">0.73,</span> <span class="pre">'Ca':</span> <span class="pre">1.76,</span> <span class="pre">'Cd':</span> <span class="pre">1.44,</span> <span class="pre">'Ce':</span> <span class="pre">2.04,</span> <span class="pre">'Cl':</span> <span class="pre">1.02,</span> <span class="pre">'Cm':</span> <span class="pre">1.69,</span> <span class="pre">'Co':</span> <span class="pre">1.38,</span> <span class="pre">'Cr':</span> <span class="pre">1.39,</span> <span class="pre">'Cs':</span> <span class="pre">2.44,</span> <span class="pre">'Cu':</span> <span class="pre">1.32,</span> <span class="pre">'Dy':</span> <span class="pre">1.92,</span> <span class="pre">'Er':</span> <span class="pre">1.89,</span> <span class="pre">'Eu':</span> <span class="pre">1.98,</span> <span class="pre">'F':</span> <span class="pre">0.57,</span> <span class="pre">'Fe':</span> <span class="pre">1.42,</span> <span class="pre">'Fr':</span> <span class="pre">2.6,</span> <span class="pre">'Ga':</span> <span class="pre">1.22,</span> <span class="pre">'Gd':</span> <span class="pre">1.96,</span> <span class="pre">'Ge':</span> <span class="pre">1.2,</span> <span class="pre">'H':</span> <span class="pre">0.31,</span> <span class="pre">'He':</span> <span class="pre">0.28,</span> <span class="pre">'Hf':</span> <span class="pre">1.75,</span> <span class="pre">'Hg':</span> <span class="pre">1.32,</span> <span class="pre">'Ho':</span> <span class="pre">1.92,</span> <span class="pre">'I':</span> <span class="pre">1.39,</span> <span class="pre">'In':</span> <span class="pre">1.42,</span> <span class="pre">'Ir':</span> <span class="pre">1.41,</span> <span class="pre">'K':</span> <span class="pre">2.03,</span> <span class="pre">'Kr':</span> <span class="pre">1.16,</span> <span class="pre">'La':</span> <span class="pre">2.07,</span> <span class="pre">'Li':</span> <span class="pre">1.28,</span> <span class="pre">'Lu':</span> <span class="pre">1.87,</span> <span class="pre">'Mg':</span> <span class="pre">1.41,</span> <span class="pre">'Mn':</span> <span class="pre">1.5,</span> <span class="pre">'Mo':</span> <span class="pre">1.54,</span> <span class="pre">'N':</span> <span class="pre">0.71,</span> <span class="pre">'Na':</span> <span class="pre">1.66,</span> <span class="pre">'Nb':</span> <span class="pre">1.64,</span> <span class="pre">'Nd':</span> <span class="pre">2.01,</span> <span class="pre">'Ne':</span> <span class="pre">0.58,</span> <span class="pre">'Ni':</span> <span class="pre">1.24,</span> <span class="pre">'Np':</span> <span class="pre">1.9,</span> <span class="pre">'O':</span> <span class="pre">0.66,</span> <span class="pre">'Os':</span> <span class="pre">1.44,</span> <span class="pre">'P':</span> <span class="pre">1.07,</span> <span class="pre">'Pa':</span> <span class="pre">2,</span> <span class="pre">'Pb':</span> <span class="pre">1.46,</span> <span class="pre">'Pd':</span> <span class="pre">1.39,</span> <span class="pre">'Pm':</span> <span class="pre">1.99,</span> <span class="pre">'Po':</span> <span class="pre">1.4,</span> <span class="pre">'Pr':</span> <span class="pre">2.03,</span> <span class="pre">'Pt':</span> <span class="pre">1.36,</span> <span class="pre">'Pu':</span> <span class="pre">1.87,</span> <span class="pre">'Ra':</span> <span class="pre">2.21,</span> <span class="pre">'Rb':</span> <span class="pre">2.2,</span> <span class="pre">'Re':</span> <span class="pre">1.51,</span> <span class="pre">'Rh':</span> <span class="pre">1.42,</span> <span class="pre">'Rn':</span> <span class="pre">1.5,</span> <span class="pre">'Ru':</span> <span class="pre">1.46,</span> <span class="pre">'S':</span> <span class="pre">1.05,</span> <span class="pre">'Sb':</span> <span class="pre">1.39,</span> <span class="pre">'Sc':</span> <span class="pre">1.7,</span> <span class="pre">'Se':</span> <span class="pre">1.2,</span> <span class="pre">'Si':</span> <span class="pre">1.11,</span> <span class="pre">'Sm':</span> <span class="pre">1.98,</span> <span class="pre">'Sn':</span> <span class="pre">1.39,</span> <span class="pre">'Sr':</span> <span class="pre">1.95,</span> <span class="pre">'Ta':</span> <span class="pre">1.7,</span> <span class="pre">'Tb':</span> <span class="pre">1.94,</span> <span class="pre">'Tc':</span> <span class="pre">1.47,</span> <span class="pre">'Te':</span> <span class="pre">1.38,</span> <span class="pre">'Th':</span> <span class="pre">2.06,</span> <span class="pre">'Ti':</span> <span class="pre">1.6,</span> <span class="pre">'Tl':</span> <span class="pre">1.45,</span> <span class="pre">'Tm':</span> <span class="pre">1.9,</span> <span class="pre">'U':</span> <span class="pre">1.96,</span> <span class="pre">'V':</span> <span class="pre">1.53,</span> <span class="pre">'W':</span> <span class="pre">1.62,</span> <span class="pre">'Xe':</span> <span class="pre">1.4,</span> <span class="pre">'Y':</span> <span class="pre">1.9,</span> <span class="pre">'Yb':</span> <span class="pre">1.87,</span> <span class="pre">'Zn':</span> <span class="pre">1.22,</span> <span class="pre">'Zr':</span> <span class="pre">1.75}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">priority_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">priority_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_ionic_bond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_13_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L142-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeStructureComparator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bond_length_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">covalent_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'Ac':</span> <span class="pre">2.15,</span> <span class="pre">'Ag':</span> <span class="pre">1.45,</span> <span class="pre">'Al':</span> <span class="pre">1.21,</span> <span class="pre">'Am':</span> <span class="pre">1.8,</span> <span class="pre">'Ar':</span> <span class="pre">1.06,</span> <span class="pre">'As':</span> <span class="pre">1.19,</span> <span class="pre">'At':</span> <span class="pre">1.5,</span> <span class="pre">'Au':</span> <span class="pre">1.36,</span> <span class="pre">'B':</span> <span class="pre">0.84,</span> <span class="pre">'Ba':</span> <span class="pre">2.15,</span> <span class="pre">'Be':</span> <span class="pre">0.96,</span> <span class="pre">'Bi':</span> <span class="pre">1.48,</span> <span class="pre">'Br':</span> <span class="pre">1.2,</span> <span class="pre">'C':</span> <span class="pre">0.73,</span> <span class="pre">'Ca':</span> <span class="pre">1.76,</span> <span class="pre">'Cd':</span> <span class="pre">1.44,</span> <span class="pre">'Ce':</span> <span class="pre">2.04,</span> <span class="pre">'Cl':</span> <span class="pre">1.02,</span> <span class="pre">'Cm':</span> <span class="pre">1.69,</span> <span class="pre">'Co':</span> <span class="pre">1.38,</span> <span class="pre">'Cr':</span> <span class="pre">1.39,</span> <span class="pre">'Cs':</span> <span class="pre">2.44,</span> <span class="pre">'Cu':</span> <span class="pre">1.32,</span> <span class="pre">'Dy':</span> <span class="pre">1.92,</span> <span class="pre">'Er':</span> <span class="pre">1.89,</span> <span class="pre">'Eu':</span> <span class="pre">1.98,</span> <span class="pre">'F':</span> <span class="pre">0.57,</span> <span class="pre">'Fe':</span> <span class="pre">1.42,</span> <span class="pre">'Fr':</span> <span class="pre">2.6,</span> <span class="pre">'Ga':</span> <span class="pre">1.22,</span> <span class="pre">'Gd':</span> <span class="pre">1.96,</span> <span class="pre">'Ge':</span> <span class="pre">1.2,</span> <span class="pre">'H':</span> <span class="pre">0.31,</span> <span class="pre">'He':</span> <span class="pre">0.28,</span> <span class="pre">'Hf':</span> <span class="pre">1.75,</span> <span class="pre">'Hg':</span> <span class="pre">1.32,</span> <span class="pre">'Ho':</span> <span class="pre">1.92,</span> <span class="pre">'I':</span> <span class="pre">1.39,</span> <span class="pre">'In':</span> <span class="pre">1.42,</span> <span class="pre">'Ir':</span> <span class="pre">1.41,</span> <span class="pre">'K':</span> <span class="pre">2.03,</span> <span class="pre">'Kr':</span> <span class="pre">1.16,</span> <span class="pre">'La':</span> <span class="pre">2.07,</span> <span class="pre">'Li':</span> <span class="pre">1.28,</span> <span class="pre">'Lu':</span> <span class="pre">1.87,</span> <span class="pre">'Mg':</span> <span class="pre">1.41,</span> <span class="pre">'Mn':</span> <span class="pre">1.5,</span> <span class="pre">'Mo':</span> <span class="pre">1.54,</span> <span class="pre">'N':</span> <span class="pre">0.71,</span> <span class="pre">'Na':</span> <span class="pre">1.66,</span> <span class="pre">'Nb':</span> <span class="pre">1.64,</span> <span class="pre">'Nd':</span> <span class="pre">2.01,</span> <span class="pre">'Ne':</span> <span class="pre">0.58,</span> <span class="pre">'Ni':</span> <span class="pre">1.24,</span> <span class="pre">'Np':</span> <span class="pre">1.9,</span> <span class="pre">'O':</span> <span class="pre">0.66,</span> <span class="pre">'Os':</span> <span class="pre">1.44,</span> <span class="pre">'P':</span> <span class="pre">1.07,</span> <span class="pre">'Pa':</span> <span class="pre">2,</span> <span class="pre">'Pb':</span> <span class="pre">1.46,</span> <span class="pre">'Pd':</span> <span class="pre">1.39,</span> <span class="pre">'Pm':</span> <span class="pre">1.99,</span> <span class="pre">'Po':</span> <span class="pre">1.4,</span> <span class="pre">'Pr':</span> <span class="pre">2.03,</span> <span class="pre">'Pt':</span> <span class="pre">1.36,</span> <span class="pre">'Pu':</span> <span class="pre">1.87,</span> <span class="pre">'Ra':</span> <span class="pre">2.21,</span> <span class="pre">'Rb':</span> <span class="pre">2.2,</span> <span class="pre">'Re':</span> <span class="pre">1.51,</span> <span class="pre">'Rh':</span> <span class="pre">1.42,</span> <span class="pre">'Rn':</span> <span class="pre">1.5,</span> <span class="pre">'Ru':</span> <span class="pre">1.46,</span> <span class="pre">'S':</span> <span class="pre">1.05,</span> <span class="pre">'Sb':</span> <span class="pre">1.39,</span> <span class="pre">'Sc':</span> <span class="pre">1.7,</span> <span class="pre">'Se':</span> <span class="pre">1.2,</span> <span class="pre">'Si':</span> <span class="pre">1.11,</span> <span class="pre">'Sm':</span> <span class="pre">1.98,</span> <span class="pre">'Sn':</span> <span class="pre">1.39,</span> <span class="pre">'Sr':</span> <span class="pre">1.95,</span> <span class="pre">'Ta':</span> <span class="pre">1.7,</span> <span class="pre">'Tb':</span> <span class="pre">1.94,</span> <span class="pre">'Tc':</span> <span class="pre">1.47,</span> <span class="pre">'Te':</span> <span class="pre">1.38,</span> <span class="pre">'Th':</span> <span class="pre">2.06,</span> <span class="pre">'Ti':</span> <span class="pre">1.6,</span> <span class="pre">'Tl':</span> <span class="pre">1.45,</span> <span class="pre">'Tm':</span> <span class="pre">1.9,</span> <span class="pre">'U':</span> <span class="pre">1.96,</span> <span class="pre">'V':</span> <span class="pre">1.53,</span> <span class="pre">'W':</span> <span class="pre">1.62,</span> <span class="pre">'Xe':</span> <span class="pre">1.4,</span> <span class="pre">'Y':</span> <span class="pre">1.9,</span> <span class="pre">'Yb':</span> <span class="pre">1.87,</span> <span class="pre">'Zn':</span> <span class="pre">1.22,</span> <span class="pre">'Zr':</span> <span class="pre">1.75}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">priority_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">priority_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_ionic_bond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_13_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L142-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Check whether the connection tables of the two molecules are the
 same. The atom in the two molecule must be paired accordingly.</p>
@@ -9464,7 +9466,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L197-L207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L197-L207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>Compare the bond table of the two molecules.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9478,13 +9480,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L274-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L274-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -9497,7 +9499,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.get_13_bonds">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_13_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">priority_bonds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L209-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.get_13_bonds" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_13_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">priority_bonds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/molecule_structure_comparator.py#L209-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.get_13_bonds" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>priority_bonds</strong> (<em>list</em><em>[</em><em>tuple</em><em>]</em>) – 12 bonds</p>
@@ -9513,12 +9515,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.halogen_list">
-<span class="sig-name descname"><span class="pre">halogen_list</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('F',</span> <span class="pre">'Cl',</span> <span class="pre">'Br',</span> <span class="pre">'I')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.halogen_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">halogen_list</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('F',</span> <span class="pre">'Cl',</span> <span class="pre">'Br',</span> <span class="pre">'I')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.halogen_list" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.ionic_element_list">
-<span class="sig-name descname"><span class="pre">ionic_element_list</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('Na',</span> <span class="pre">'Mg',</span> <span class="pre">'Al',</span> <span class="pre">'Sc',</span> <span class="pre">'V',</span> <span class="pre">'Cr',</span> <span class="pre">'Mn',</span> <span class="pre">'Fe',</span> <span class="pre">'Co',</span> <span class="pre">'Ni',</span> <span class="pre">'Cu',</span> <span class="pre">'Zn',</span> <span class="pre">'Ga',</span> <span class="pre">'Rb',</span> <span class="pre">'Sr')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.ionic_element_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ionic_element_list</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('Na',</span> <span class="pre">'Mg',</span> <span class="pre">'Al',</span> <span class="pre">'Sc',</span> <span class="pre">'V',</span> <span class="pre">'Cr',</span> <span class="pre">'Mn',</span> <span class="pre">'Fe',</span> <span class="pre">'Co',</span> <span class="pre">'Ni',</span> <span class="pre">'Cu',</span> <span class="pre">'Zn',</span> <span class="pre">'Ga',</span> <span class="pre">'Rb',</span> <span class="pre">'Sr')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.ionic_element_list" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -9529,7 +9531,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>A module for NMR analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalShielding</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cs_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/nmr.py#L28-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalShielding</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cs_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/nmr.py#L28-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">SquareTensor</span></code></a></p>
 <p>This class extends the SquareTensor to perform extra analysis unique to
 NMR Chemical shielding tensors.</p>
@@ -9554,30 +9556,30 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HaeberlenNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zeta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/nmr.py#L40-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HaeberlenNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zeta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/nmr.py#L40-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of HaeberlenNotation(sigma_iso, delta_sigma_iso, zeta, eta)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.delta_sigma_iso">
-<span class="sig-name descname"><span class="pre">delta_sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.delta_sigma_iso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">delta_sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.delta_sigma_iso" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.eta">
-<span class="sig-name descname"><span class="pre">eta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.eta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.eta" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.sigma_iso">
-<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.sigma_iso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.sigma_iso" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.zeta">
-<span class="sig-name descname"><span class="pre">zeta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.zeta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zeta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.zeta" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
@@ -9585,24 +9587,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MarylandNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/nmr.py#L52-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MarylandNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/nmr.py#L52-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of MarylandNotation(sigma_iso, omega, kappa)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.kappa">
-<span class="sig-name descname"><span class="pre">kappa</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.kappa" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kappa</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.kappa" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.omega">
-<span class="sig-name descname"><span class="pre">omega</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.omega" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">omega</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.omega" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.sigma_iso">
-<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.sigma_iso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.sigma_iso" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -9610,30 +9612,30 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MehringNotation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MehringNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_11</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_22</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_33</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/nmr.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MehringNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_11</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_22</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_33</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/nmr.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_11">
-<span class="sig-name descname"><span class="pre">sigma_11</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_11</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_11" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_22">
-<span class="sig-name descname"><span class="pre">sigma_22</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_22" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_22</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_22" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_33">
-<span class="sig-name descname"><span class="pre">sigma_33</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_33" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_33</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_33" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_iso">
-<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_iso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_iso" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -9641,7 +9643,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.from_maryland_notation">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_maryland_notation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/nmr.py#L119-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.from_maryland_notation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_maryland_notation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/nmr.py#L119-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.from_maryland_notation" title="Link to this definition"></a></dt>
 <dd><p>Initialize from Maryland notation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9659,25 +9661,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.haeberlen_values">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">haeberlen_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.haeberlen_values" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">haeberlen_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.haeberlen_values" title="Link to this definition"></a></dt>
 <dd><p>The Chemical shielding tensor in Haeberlen Notation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.maryland_values">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">maryland_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.maryland_values" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">maryland_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.maryland_values" title="Link to this definition"></a></dt>
 <dd><p>The Chemical shielding tensor in Maryland Notation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.mehring_values">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mehring_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.mehring_values" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mehring_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.mehring_values" title="Link to this definition"></a></dt>
 <dd><p>The Chemical shielding tensor in Mehring Notation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.principal_axis_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_axis_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.principal_axis_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_axis_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.principal_axis_system" title="Link to this definition"></a></dt>
 <dd><p>A chemical shielding tensor aligned to the principle axis system
 so that only the 3 diagonal components are non-zero.</p>
 </dd></dl>
@@ -9686,7 +9688,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElectricFieldGradient</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efg_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/nmr.py#L138-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElectricFieldGradient</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efg_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/nmr.py#L138-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">SquareTensor</span></code></a></p>
 <p>This class extends the SquareTensor to perform extra analysis unique to
 NMR Electric Field Gradient tensors in units of V/Angstrom^2.</p>
@@ -9709,31 +9711,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.V_xx">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_xx</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_xx" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_xx</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_xx" title="Link to this definition"></a></dt>
 <dd><p>First diagonal element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.V_yy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_yy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_yy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_yy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_yy" title="Link to this definition"></a></dt>
 <dd><p>Second diagonal element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.V_zz">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_zz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_zz" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_zz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_zz" title="Link to this definition"></a></dt>
 <dd><p>Third diagonal element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.asymmetry">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">asymmetry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.asymmetry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">asymmetry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.asymmetry" title="Link to this definition"></a></dt>
 <dd><p>Asymmetry of the electric field tensor defined as (V_yy - V_xx)/V_zz.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.coupling_constant">
-<span class="sig-name descname"><span class="pre">coupling_constant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/nmr.py#L201-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.coupling_constant" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coupling_constant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/nmr.py#L201-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.coupling_constant" title="Link to this definition"></a></dt>
 <dd><p>Compute the coupling constant C_q as defined in:</p>
 <blockquote>
 <div><p>Wasylishen R E, Ashbrook S E, Wimperis S. NMR of quadrupolar nuclei
@@ -9762,7 +9764,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.principal_axis_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_axis_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.principal_axis_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_axis_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.principal_axis_system" title="Link to this definition"></a></dt>
 <dd><p>An electric field gradient tensor aligned to the principle axis system so that
 only the 3 diagonal components are non-zero.</p>
 </dd></dl>
@@ -9775,7 +9777,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines tools to generate and analyze phase diagrams.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompoundPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize_terminal_compositions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1456-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompoundPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize_terminal_compositions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1456-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhaseDiagram</span></code></a></p>
 <p>Generates phase diagrams from compounds as terminations instead of
 elements.</p>
@@ -9799,18 +9801,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.amount_tol">
-<span class="sig-name descname"><span class="pre">amount_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.amount_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">amount_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.amount_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1558-L1566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1558-L1566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of CompoundPhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1568-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1568-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of CompoundPhaseDiagram.</p>
@@ -9823,7 +9825,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.num2str">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num2str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">num</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1488-L1514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.num2str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num2str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">num</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1488-L1514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.num2str" title="Link to this definition"></a></dt>
 <dd><p>Convert number to a list of letter(s). First letter must be <cite>f</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9838,7 +9840,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries">
-<span class="sig-name descname"><span class="pre">transform_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1516-L1556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1516-L1556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries" title="Link to this definition"></a></dt>
 <dd><p>Method to transform all entries to the composition coordinate in the
 terminal compositions. If the entry does not fall within the space
 defined by the terminal compositions, they are excluded. For example,
@@ -9861,7 +9863,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotPDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L121-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotPDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L121-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a></p>
 <p>A grand potential pd entry object encompassing all relevant data for phase
 diagrams. Chemical potentials are given as a element-chemical potential
@@ -9878,13 +9880,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L182-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L182-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of GrandPotPDEntry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry.chemical_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.chemical_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.chemical_energy" title="Link to this definition"></a></dt>
 <dd><p>The chemical energy term mu*N in the grand potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9895,7 +9897,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.composition" title="Link to this definition"></a></dt>
 <dd><p>The composition after removing free species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9906,13 +9908,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry.energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.energy" title="Link to this definition"></a></dt>
 <dd><p>Grand potential energy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L192-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L192-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of GrandPotPDEntry.</p>
@@ -9927,7 +9929,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotentialPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">computed_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1361-L1453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotentialPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">computed_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1361-L1453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhaseDiagram</span></code></a></p>
 <p>A class representing a Grand potential phase diagram. Grand potential phase
 diagrams are essentially phase diagrams that are open to one or more
@@ -9966,13 +9968,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1432-L1440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1432-L1440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of GrandPotentialPhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1442-L1453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1442-L1453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of GrandPotentialPhaseDiagram.</p>
@@ -9987,12 +9989,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">object</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L55-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">object</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L55-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><code class="xref py py-class docutils literal notranslate"><span class="pre">Entry</span></code></a></p>
 <p>An object encompassing all relevant data for phase diagrams.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.composition">
-<span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.composition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.composition" title="Link to this definition"></a></dt>
 <dd><p>The composition associated with the PDEntry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -10003,7 +10005,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.energy">
-<span class="sig-name descname"><span class="pre">energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.energy" title="Link to this definition"></a></dt>
 <dd><p>The energy associated with the entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -10014,7 +10016,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.name">
-<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.name" title="Link to this definition"></a></dt>
 <dd><p>A name for the entry. This is the string shown in the phase diagrams.
 By default, this is the reduced formula for the composition, but can be
 set to some other string for display purposes.</p>
@@ -10027,7 +10029,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.attribute">
-<span class="sig-name descname"><span class="pre">attribute</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.attribute" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">attribute</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.attribute" title="Link to this definition"></a></dt>
 <dd><p>A arbitrary attribute. Can be used to specify that the
 entry is a newly found compound, or to specify a particular label for
 the entry, etc. An attribute can be anything but must be MSONable.</p>
@@ -10051,19 +10053,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L100-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L100-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of PDEntry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>The entry’s energy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L104-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L104-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of PDEntry.</p>
@@ -10078,7 +10080,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phasediagram</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ternary_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'2d'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'3d'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2d'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">plotkwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2182-L3845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phasediagram</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ternary_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'2d'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'3d'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2d'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">plotkwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2182-L3845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A plotting class for compositional phase diagrams.</p>
 <p>To use, initialize this class with a PhaseDiagram object containing 1-4 components
@@ -10114,7 +10116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot">
-<span class="sig-name descname"><span class="pre">get_chempot_range_map_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2438-L2540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_map_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2438-L2540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a plot of the chemical potential range _map. Currently works
 only for 3-component PDs.</p>
 <p>Note: this functionality is now included in the ChemicalPotentialDiagram
@@ -10141,7 +10143,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot">
-<span class="sig-name descname"><span class="pre">get_contour_pd_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2542-L2574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_contour_pd_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2542-L2574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot a contour phase diagram plot, where phase triangles are colored
 according to degree of instability by interpolation. Currently only
 works for 3-component phase diagrams.</p>
@@ -10154,7 +10156,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">process_attributes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_uncertainties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">highlight_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Collection</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2238-L2318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">process_attributes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_uncertainties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">highlight_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Collection</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2238-L2318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -10187,7 +10189,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.pd_plot_data">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pd_plot_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.pd_plot_data" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pd_plot_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.pd_plot_data" title="Link to this definition"></a></dt>
 <dd><p>Plotting data for phase diagram. Cached for repetitive calls.</p>
 <p>2-comp - Full hull with energies
 3/4-comp - Projection into 2D or 3D Gibbs triangles</p>
@@ -10217,7 +10219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map">
-<span class="sig-name descname"><span class="pre">plot_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2420-L2436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2420-L2436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map" title="Link to this definition"></a></dt>
 <dd><p>Plot the chemical potential range _map using matplotlib. Currently works only for
 3-component PDs. This shows the plot but does not return it.</p>
 <p>Note: this functionality is now included in the ChemicalPotentialDiagram
@@ -10238,7 +10240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile">
-<span class="sig-name descname"><span class="pre">plot_element_profile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_label_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2355-L2418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_element_profile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_label_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2355-L2418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile" title="Link to this definition"></a></dt>
 <dd><p>Draw the element profile plot for a composition varying different
 chemical potential of an element.</p>
 <p>X value is the negative value of the chemical potential reference to
@@ -10272,7 +10274,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2320-L2333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2320-L2333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Draw the phase diagram with the provided arguments and display it. This shows
 the figure but does not return it.</p>
 <dl class="field-list simple">
@@ -10287,7 +10289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.write_image">
-<span class="sig-name descname"><span class="pre">write_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'svg'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2335-L2353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.write_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'svg'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2335-L2353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.write_image" title="Link to this definition"></a></dt>
 <dd><p>Directly save the plot to a file. This is a wrapper for calling plt.savefig() or
 fig.write_image(), depending on the backend. For more customization, it is
 recommended to call those methods directly.</p>
@@ -10307,7 +10309,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PatchedPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_all_spaces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1582-L1927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PatchedPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_all_spaces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1582-L1927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhaseDiagram</span></code></a></p>
 <p>Computing the Convex Hull of a large set of data in multiple dimensions is
 highly expensive. This class acts to breakdown large chemical spaces into
@@ -10329,7 +10331,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.all_entries">
-<span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.all_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.all_entries" title="Link to this definition"></a></dt>
 <dd><p>All entries provided for Phase Diagram construction.
 Note that this does not mean that all these entries are actually used in
 the phase diagram. For example, this includes the positive formation energy
@@ -10343,7 +10345,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.min_entries">
-<span class="sig-name descname"><span class="pre">min_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.min_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">min_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.min_entries" title="Link to this definition"></a></dt>
 <dd><p>List of the lowest energy entries for each composition
 in the data provided for Phase Diagram construction.</p>
 <dl class="field-list simple">
@@ -10355,7 +10357,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.el_refs">
-<span class="sig-name descname"><span class="pre">el_refs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.el_refs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">el_refs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.el_refs" title="Link to this definition"></a></dt>
 <dd><p>List of elemental references for the phase diagrams.
 These are entries corresponding to the lowest energy element entries for
 simple compositional phase diagrams.</p>
@@ -10368,7 +10370,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.elements">
-<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.elements" title="Link to this definition"></a></dt>
 <dd><p>List of elements in the phase diagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -10395,7 +10397,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1716-L1738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1716-L1738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Write the entries and elements used to construct the PatchedPhaseDiagram
 to a dictionary.</p>
 <p>NOTE unlike PhaseDiagram the computation involved in constructing the
@@ -10418,7 +10420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1740-L1762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1740-L1762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstruct PatchedPhaseDiagram from dictionary serialization.</p>
 <p>NOTE unlike PhaseDiagram the computation involved in constructing the
 PatchedPhaseDiagram is not saved on serialization. This is done because
@@ -10440,44 +10442,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots">
-<span class="sig-name descname"><span class="pre">get_all_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1901-L1903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1901-L1903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map">
-<span class="sig-name descname"><span class="pre">get_chempot_range_map</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1917-L1919"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_map</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1917-L1919"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase">
-<span class="sig-name descname"><span class="pre">get_chempot_range_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1925-L1927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1925-L1927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots">
-<span class="sig-name descname"><span class="pre">get_composition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1897-L1899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_composition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1897-L1899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions">
-<span class="sig-name descname"><span class="pre">get_critical_compositions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1909-L1911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_critical_compositions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1909-L1911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull">
-<span class="sig-name descname"><span class="pre">get_decomp_and_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1850-L1865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomp_and_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1850-L1865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull" title="Link to this definition"></a></dt>
 <dd><p>Same as method on parent class PhaseDiagram except check_stable defaults to False
 for speed. See <a class="reference external" href="https://github.com/materialsproject/pymatgen/issues/2840">https://github.com/materialsproject/pymatgen/issues/2840</a> for details.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition">
-<span class="sig-name descname"><span class="pre">get_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1815-L1832"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1815-L1832"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition" title="Link to this definition"></a></dt>
 <dd><p>See PhaseDiagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10495,13 +10497,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile">
-<span class="sig-name descname"><span class="pre">get_element_profile</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1913-L1915"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_profile</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1913-L1915"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy">
-<span class="sig-name descname"><span class="pre">get_equilibrium_reaction_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1834-L1848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equilibrium_reaction_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1834-L1848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy" title="Link to this definition"></a></dt>
 <dd><p>See PhaseDiagram.</p>
 <p>NOTE this is only approximately the same as the what we would get
 from <cite>PhaseDiagram</cite> as we make use of the slsqp approach inside
@@ -10519,7 +10521,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry">
-<span class="sig-name descname"><span class="pre">get_pd_for_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1792-L1813"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pd_for_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1792-L1813"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry" title="Link to this definition"></a></dt>
 <dd><p>Get the possible phase diagrams for an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10539,26 +10541,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots">
-<span class="sig-name descname"><span class="pre">get_transition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1905-L1907"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_transition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1905-L1907"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase">
-<span class="sig-name descname"><span class="pre">getmu_vertices_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1921-L1923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">getmu_vertices_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1921-L1923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.remove_redundant_spaces">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">remove_redundant_spaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spaces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_all_spaces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1764-L1777"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.remove_redundant_spaces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">remove_redundant_spaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spaces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_all_spaces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1764-L1777"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.remove_redundant_spaces" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">computed_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L293-L1358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">computed_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L293-L1358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Simple phase diagram class taking in elements and entries as inputs.
 The algorithm is based on the work in the following papers:</p>
@@ -10589,7 +10591,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ol>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.dim">
-<span class="sig-name descname"><span class="pre">dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.dim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.dim" title="Link to this definition"></a></dt>
 <dd><p>The dimensionality of the phase diagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -10600,13 +10602,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.elements">
-<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.elements" title="Link to this definition"></a></dt>
 <dd><p>Elements in the phase diagram.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.el_refs">
-<span class="sig-name descname"><span class="pre">el_refs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.el_refs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">el_refs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.el_refs" title="Link to this definition"></a></dt>
 <dd><p>List of elemental references for the phase diagrams. These are
 entries corresponding to the lowest energy element entries for simple
 compositional phase diagrams.</p>
@@ -10614,7 +10616,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries">
-<span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries" title="Link to this definition"></a></dt>
 <dd><p>All entries provided for Phase Diagram construction. Note that this
 does not mean that all these entries are actually used in the phase
 diagram. For example, this includes the positive formation energy
@@ -10623,21 +10625,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_entries">
-<span class="sig-name descname"><span class="pre">qhull_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">qhull_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_entries" title="Link to this definition"></a></dt>
 <dd><p>Actual entries used in convex hull. Excludes all positive formation
 energy entries.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_data">
-<span class="sig-name descname"><span class="pre">qhull_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">qhull_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_data" title="Link to this definition"></a></dt>
 <dd><p>Data used in the convex hull operation. This is essentially a matrix of
 composition data and energy per atom values created from qhull_entries.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.facets">
-<span class="sig-name descname"><span class="pre">facets</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.facets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">facets</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.facets" title="Link to this definition"></a></dt>
 <dd><p>Facets of the phase diagram in the form of  [[1,2,3],[4,5,6]…].
 For a ternary, it is the indices (references to qhull_entries and
 qhull_data) for the vertices of the phase triangles. Similarly
@@ -10646,7 +10648,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.simplices">
-<span class="sig-name descname"><span class="pre">simplices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.simplices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">simplices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.simplices" title="Link to this definition"></a></dt>
 <dd><p>The simplices of the phase diagram as a list of np.ndarray, i.e.,
 the list of stable compositional coordinates in the phase diagram.</p>
 </dd></dl>
@@ -10671,24 +10673,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries_hulldata">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries_hulldata</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries_hulldata" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries_hulldata</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries_hulldata" title="Link to this definition"></a></dt>
 <dd><p>The ndarray used to construct the convex hull.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L390-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L390-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.formation_energy_tol">
-<span class="sig-name descname"><span class="pre">formation_energy_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.formation_energy_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">formation_energy_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.formation_energy_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L400-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L400-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of PhaseDiagram.</p>
@@ -10701,7 +10703,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_all_chempots">
-<span class="sig-name descname"><span class="pre">get_all_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L978-L994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_all_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L978-L994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_all_chempots" title="Link to this definition"></a></dt>
 <dd><p>Get chemical potentials at a given composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10715,7 +10717,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_map">
-<span class="sig-name descname"><span class="pre">get_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">joggle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.coord.Simplex" title="pymatgen.util.coord.Simplex"><span class="pre">Simplex</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1129-L1181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">joggle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.coord.Simplex" title="pymatgen.util.coord.Simplex"><span class="pre">Simplex</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1129-L1181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_map" title="Link to this definition"></a></dt>
 <dd><p>Get a chemical potential range map for each stable entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10743,7 +10745,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_stability_phase">
-<span class="sig-name descname"><span class="pre">get_chempot_range_stability_phase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">open_elt</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1241-L1292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_stability_phase" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_stability_phase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">open_elt</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1241-L1292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_stability_phase" title="Link to this definition"></a></dt>
 <dd><p>Get a set of chemical potentials corresponding to the max and min
 chemical potential of the open element for a given composition. It is
 quite common to have for instance a ternary oxide (e.g., ABO3) for
@@ -10770,7 +10772,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_composition_chempots">
-<span class="sig-name descname"><span class="pre">get_composition_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L966-L976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_composition_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_composition_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L966-L976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_composition_chempots" title="Link to this definition"></a></dt>
 <dd><p>Get the chemical potentials for all elements at a given composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10784,7 +10786,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_critical_compositions">
-<span class="sig-name descname"><span class="pre">get_critical_compositions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1022-L1080"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_critical_compositions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_critical_compositions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1022-L1080"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_critical_compositions" title="Link to this definition"></a></dt>
 <dd><p>Get the critical compositions along the tieline between two
 compositions. I.e. where the decomposition products change.
 The endpoints are also returned.</p>
@@ -10810,7 +10812,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_e_above_hull">
-<span class="sig-name descname"><span class="pre">get_decomp_and_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L716-L774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_e_above_hull" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomp_and_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L716-L774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_e_above_hull" title="Link to this definition"></a></dt>
 <dd><p>Provides the decomposition and energy above convex hull for an entry.
 Due to caching, can be much faster if entries with the same composition
 are processed together.</p>
@@ -10851,7 +10853,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_hull_energy_per_atom">
-<span class="sig-name descname"><span class="pre">get_decomp_and_hull_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L684-L693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_hull_energy_per_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomp_and_hull_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L684-L693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_hull_energy_per_atom" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>comp</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Input composition.</p>
@@ -10864,7 +10866,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_phase_separation_energy">
-<span class="sig-name descname"><span class="pre">get_decomp_and_phase_separation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">space_limit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1e-08,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L819-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_phase_separation_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomp_and_phase_separation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">space_limit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1e-08,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L819-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_phase_separation_energy" title="Link to this definition"></a></dt>
 <dd><p>Provides the combination of entries in the PhaseDiagram that gives the
 lowest formation enthalpy with the same composition as the given entry
 excluding entries with the same composition and the energy difference
@@ -10920,7 +10922,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomposition">
-<span class="sig-name descname"><span class="pre">get_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L665-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomposition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L665-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomposition" title="Link to this definition"></a></dt>
 <dd><p>Provides the decomposition at a particular composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10938,7 +10940,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_e_above_hull">
-<span class="sig-name descname"><span class="pre">get_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L776-L788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_e_above_hull" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L776-L788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_e_above_hull" title="Link to this definition"></a></dt>
 <dd><p>Provides the energy above convex hull for an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10962,7 +10964,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_element_profile">
-<span class="sig-name descname"><span class="pre">get_element_profile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1082-L1127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_element_profile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_profile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1082-L1127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_element_profile" title="Link to this definition"></a></dt>
 <dd><p>Provides the element evolution data for a composition. For example, can be used
 to analyze Li conversion voltages by varying mu_Li and looking at the phases
 formed. Also can be used to analyze O2 evolution by varying mu_O2.</p>
@@ -10988,7 +10990,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_equilibrium_reaction_energy">
-<span class="sig-name descname"><span class="pre">get_equilibrium_reaction_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L790-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_equilibrium_reaction_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equilibrium_reaction_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L790-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_equilibrium_reaction_energy" title="Link to this definition"></a></dt>
 <dd><p>Provides the reaction energy of a stable entry from the neighboring
 equilibrium stable entries (also known as the inverse distance to
 hull).</p>
@@ -11011,7 +11013,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy">
-<span class="sig-name descname"><span class="pre">get_form_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L562-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_form_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L562-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy" title="Link to this definition"></a></dt>
 <dd><p>Get the formation energy for an entry (NOT normalized) from the
 elemental references.</p>
 <dl class="field-list simple">
@@ -11029,7 +11031,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy_per_atom">
-<span class="sig-name descname"><span class="pre">get_form_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L575-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy_per_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_form_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L575-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Get the formation energy per atom for an entry from the
 elemental references.</p>
 <dl class="field-list simple">
@@ -11044,7 +11046,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy">
-<span class="sig-name descname"><span class="pre">get_hull_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L705-L714"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hull_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L705-L714"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>comp</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Input composition.</p>
@@ -11061,7 +11063,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy_per_atom">
-<span class="sig-name descname"><span class="pre">get_hull_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L695-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy_per_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hull_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L695-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy_per_atom" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>comp</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Input composition.</p>
@@ -11074,7 +11076,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_phase_separation_energy">
-<span class="sig-name descname"><span class="pre">get_phase_separation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L937-L964"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_phase_separation_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phase_separation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L937-L964"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_phase_separation_energy" title="Link to this definition"></a></dt>
 <dd><p>Provides the energy to the convex hull for the given entry. For stable entries
 already in the phase diagram the algorithm provides the phase separation energy
 which is referred to as the decomposition enthalpy in:</p>
@@ -11116,7 +11118,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ternary_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'2d'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'3d'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2d'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">process_attributes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_uncertainties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1294-L1358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ternary_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'2d'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'3d'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2d'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">process_attributes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_uncertainties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1294-L1358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Convenient wrapper for PDPlotter. Initializes a PDPlotter object and calls
 get_plot() with provided combined arguments.</p>
 <p>Plotting is only supported for phase diagrams with &lt;=4 elements (unary,
@@ -11155,7 +11157,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy">
-<span class="sig-name descname"><span class="pre">get_reference_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L540-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reference_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L540-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy" title="Link to this definition"></a></dt>
 <dd><p>Sum of elemental reference energies over all elements in a composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11172,7 +11174,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy_per_atom">
-<span class="sig-name descname"><span class="pre">get_reference_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L551-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy_per_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reference_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L551-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Sum of elemental reference energies over all elements in a composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11189,7 +11191,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_transition_chempots">
-<span class="sig-name descname"><span class="pre">get_transition_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L996-L1020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_transition_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_transition_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L996-L1020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_transition_chempots" title="Link to this definition"></a></dt>
 <dd><p>Get the critical chemical potentials for an element in the Phase
 Diagram.</p>
 <dl class="field-list simple">
@@ -11205,7 +11207,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.getmu_vertices_stability_phase">
-<span class="sig-name descname"><span class="pre">getmu_vertices_stability_phase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dep_elt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_en</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1183-L1239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.getmu_vertices_stability_phase" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">getmu_vertices_stability_phase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dep_elt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_en</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1183-L1239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.getmu_vertices_stability_phase" title="Link to this definition"></a></dt>
 <dd><p>Get a set of chemical potentials corresponding to the vertices of
 the simplex in the chemical potential phase diagram.
 The simplex is built using all elements in the target_composition
@@ -11236,12 +11238,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.numerical_tol">
-<span class="sig-name descname"><span class="pre">numerical_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.numerical_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">numerical_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.numerical_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.pd_coords">
-<span class="sig-name descname"><span class="pre">pd_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L488-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.pd_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pd_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L488-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.pd_coords" title="Link to this definition"></a></dt>
 <dd><p>The phase diagram is generated in a reduced dimensional space
 (n_elements - 1). This function returns the coordinates in that space.
 These coordinates are compatible with the stored simplex objects.</p>
@@ -11257,14 +11259,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.stable_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.stable_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.stable_entries" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 set[Entry]: of stable entries in the phase diagram.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.unstable_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unstable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.unstable_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unstable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.unstable_entries" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 set[Entry]: unstable entries in the phase diagram. Includes positive formation energy entries.</p>
 </dd></dl>
@@ -11273,14 +11275,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagramError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhaseDiagramError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2076-L2077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagramError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhaseDiagramError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2076-L2077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagramError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>An exception class for Phase Diagram generation.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.ReactionDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_fmt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'%.4f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1930-L2073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_fmt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'%.4f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L1930-L2073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Analyzes the possible reactions between a pair of compounds, e.g.
 an electrolyte and an electrode.</p>
@@ -11308,7 +11310,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd">
-<span class="sig-name descname"><span class="pre">get_compound_pd</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2053-L2073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_compound_pd</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2053-L2073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd" title="Link to this definition"></a></dt>
 <dd><p>Get the CompoundPhaseDiagram object, which can then be used for
 plotting.</p>
 <dl class="field-list simple">
@@ -11322,7 +11324,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedPDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp_mapping</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L206-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedPDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp_mapping</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L206-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a></p>
 <p>This class represents a TransformedPDEntry, which allows for a PDEntry to be
 transformed to a different composition coordinate space. It is used in the
@@ -11338,18 +11340,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntry.amount_tol">
-<span class="sig-name descname"><span class="pre">amount_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.amount_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">amount_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.amount_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L265-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L265-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of TransformedPDEntry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntry.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.composition" title="Link to this definition"></a></dt>
 <dd><p>The composition in the dummy species space.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -11360,7 +11362,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L274-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L274-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of TransformedPDEntry.</p>
@@ -11375,14 +11377,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntryError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedPDEntryError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L289-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntryError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedPDEntryError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L289-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntryError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>An exception class for TransformedPDEntry.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.get_facets">
-<span class="sig-name descname"><span class="pre">get_facets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qhull_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">joggle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ConvexHull</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2080-L2095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.get_facets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_facets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qhull_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">joggle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ConvexHull</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L2080-L2095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.get_facets" title="Link to this definition"></a></dt>
 <dd><p>Get the simplex facets for the Convex hull.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11405,7 +11407,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.order_phase_diagram">
-<span class="sig-name descname"><span class="pre">order_phase_diagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unstable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3903-L4060"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.order_phase_diagram" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order_phase_diagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unstable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L3903-L4060"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.order_phase_diagram" title="Link to this definition"></a></dt>
 <dd><p>Orders the entries (their coordinates) in a phase diagram plot according
 to the user specified ordering.
 Ordering should be given as [‘Up’, ‘Left’, ‘Right’], where Up,
@@ -11442,7 +11444,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.tet_coord">
-<span class="sig-name descname"><span class="pre">tet_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3881-L3900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.tet_coord" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tet_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L3881-L3900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.tet_coord" title="Link to this definition"></a></dt>
 <dd><p>Convert a 3D coordinate into a tetrahedron based coordinate system for a
 prettier phase diagram.</p>
 <dl class="field-list simple">
@@ -11457,7 +11459,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.triangular_coord">
-<span class="sig-name descname"><span class="pre">triangular_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3864-L3878"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.triangular_coord" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">triangular_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L3864-L3878"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.triangular_coord" title="Link to this definition"></a></dt>
 <dd><p>Convert a 2D coordinate into a triangle-based coordinate system for a
 prettier phase diagram.</p>
 <dl class="field-list simple">
@@ -11472,7 +11474,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.uniquelines">
-<span class="sig-name descname"><span class="pre">uniquelines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">q</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3848-L3861"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.uniquelines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">uniquelines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">q</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/phase_diagram.py#L3848-L3861"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.uniquelines" title="Link to this definition"></a></dt>
 <dd><p>Given all the facets, convert it into a set of unique lines. Specifically
 used for converting convex hull facets into line pairs of coordinates.</p>
 <dl class="field-list simple">
@@ -11495,7 +11497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes for the Piezoelectric tensor.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo.PiezoTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PiezoTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo.py#L25-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo.PiezoTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PiezoTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo.py#L25-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo.PiezoTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">Tensor</span></code></a></p>
 <p>This class describes the 3x6 piezo tensor in Voigt notation.</p>
 <p>Create an PiezoTensor object. The constructor throws an error if
@@ -11511,7 +11513,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo.PiezoTensor.from_vasp_voigt">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_vasp_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_vasp_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo.py#L45-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo.PiezoTensor.from_vasp_voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_vasp_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_vasp_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo.py#L45-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo.PiezoTensor.from_vasp_voigt" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>input_vasp_array</strong> (<em>nd.array</em>) – Voigt form of tensor.</p>
@@ -11530,7 +11532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Piezo sensitivity analysis module.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BornEffectiveCharge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L33-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BornEffectiveCharge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L33-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class describes the Nx3x3 born effective charge tensor.</p>
 <p>Create an BornEffectiveChargeTensor object defined by a
@@ -11545,7 +11547,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_BEC_operations">
-<span class="sig-name descname"><span class="pre">get_BEC_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eigtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L54-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_BEC_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_BEC_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eigtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L54-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_BEC_operations" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry operations which maps the tensors
 belonging to equivalent sites onto each other in the form
 [site index 1, site index 2, [Symmops mapping from site
@@ -11568,7 +11570,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_rand_BEC">
-<span class="sig-name descname"><span class="pre">get_rand_BEC</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L111-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_rand_BEC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rand_BEC</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L111-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_rand_BEC" title="Link to this definition"></a></dt>
 <dd><p>Generate a random born effective charge tensor which obeys a structure’s
 symmetry and the acoustic sum rule.</p>
 <dl class="field-list simple">
@@ -11585,7 +11587,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceConstantMatrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharedops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L254-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceConstantMatrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharedops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L254-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class describes the NxNx3x3 force constant matrix defined by a
 structure, point operations of the structure’s atomic sites, and the
@@ -11599,7 +11601,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_FCM_operations">
-<span class="sig-name descname"><span class="pre">get_FCM_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eigtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L275-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_FCM_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_FCM_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eigtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L275-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_FCM_operations" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry operations which maps the tensors
 belonging to equivalent sites onto each other in the form
 [site index 1a, site index 1b, site index 2a, site index 2b,
@@ -11622,7 +11624,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_asum_FCM">
-<span class="sig-name descname"><span class="pre">get_asum_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L504-L587"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_asum_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_asum_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L504-L587"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_asum_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate a symmetrized force constant matrix that obeys the objects symmetry
 constraints and obeys the acoustic sum rule through an iterative procedure.</p>
 <dl class="field-list simple">
@@ -11641,7 +11643,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM">
-<span class="sig-name descname"><span class="pre">get_rand_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">asum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L589-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rand_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">asum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L589-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate a symmetrized force constant matrix from an unsymmetrized matrix
 that has no unstable modes and also obeys the acoustic sum rule through an
 iterative procedure.</p>
@@ -11661,7 +11663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_stable_FCM">
-<span class="sig-name descname"><span class="pre">get_stable_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcmasum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L456-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_stable_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_stable_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcmasum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L456-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_stable_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate a symmetrized force constant matrix that obeys the objects symmetry
 constraints, has no unstable modes and also obeys the acoustic sum rule through an
 iterative procedure.</p>
@@ -11681,7 +11683,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_symmetrized_FCM">
-<span class="sig-name descname"><span class="pre">get_symmetrized_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unsymmetrized_fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L403-L454"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_symmetrized_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetrized_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unsymmetrized_fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L403-L454"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_symmetrized_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate a symmetrized force constant matrix from an unsymmetrized matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11698,7 +11700,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_unstable_FCM">
-<span class="sig-name descname"><span class="pre">get_unstable_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L348-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_unstable_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_unstable_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L348-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_unstable_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate an unsymmetrized force constant matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11714,7 +11716,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.InternalStrainTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InternalStrainTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ist</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L164-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InternalStrainTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ist</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L164-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class describes the Nx3x3x3 internal tensor defined by a
 structure, point operations of the structure’s atomic sites.</p>
@@ -11727,7 +11729,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_IST_operations">
-<span class="sig-name descname"><span class="pre">get_IST_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L187-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_IST_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_IST_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L187-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_IST_operations" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry operations which maps the tensors
 belonging to equivalent sites onto each other in the form
 [site index 1, site index 2, [SymmOps mapping from site
@@ -11750,7 +11752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_rand_IST">
-<span class="sig-name descname"><span class="pre">get_rand_IST</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L223-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_rand_IST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rand_IST</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L223-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_rand_IST" title="Link to this definition"></a></dt>
 <dd><p>Generate a random internal strain tensor which obeys a structure’s
 symmetry and the acoustic sum rule.</p>
 <dl class="field-list simple">
@@ -11767,7 +11769,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.get_piezo">
-<span class="sig-name descname"><span class="pre">get_piezo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">BEC</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IST</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">FCM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rcond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/piezo_sensitivity.py#L636-L660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.get_piezo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_piezo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">BEC</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IST</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">FCM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rcond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/piezo_sensitivity.py#L636-L660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.get_piezo" title="Link to this definition"></a></dt>
 <dd><p>Generate a random piezoelectric tensor based on a structure and corresponding
 symmetry.</p>
 <dl class="field-list simple">
@@ -11787,7 +11789,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.rand_piezo">
-<span class="sig-name descname"><span class="pre">rand_piezo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharedops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">BEC</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IST</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">FCM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anumiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L663-L696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.rand_piezo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rand_piezo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharedops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">BEC</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IST</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">FCM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anumiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L663-L696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.rand_piezo" title="Link to this definition"></a></dt>
 <dd><p>Generate a random piezoelectric tensor based on a structure and corresponding
 symmetry.</p>
 <dl class="field-list simple">
@@ -11816,13 +11818,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and formation energies.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.IonEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IonEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.ion.Ion" title="pymatgen.core.ion.Ion"><span class="pre">Ion</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L345-L385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IonEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.ion.Ion" title="pymatgen.core.ion.Ion"><span class="pre">Ion</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L345-L385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a></p>
 <p>Object similar to PDEntry, but contains an Ion object instead of a
 Composition object.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.IonEntry.name">
-<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.name" title="Link to this definition"></a></dt>
 <dd><p>A name for the entry. This is the string shown in the phase diagrams.
 By default, this is the reduced formula for the composition, but can be
 set to some other string for display purposes.</p>
@@ -11846,13 +11848,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.IonEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L380-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L380-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a dict of composition, energy, and ion name.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.IonEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L370-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L370-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get an IonEntry object from a dict.</p>
 </dd></dl>
 
@@ -11860,7 +11862,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.MultiEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L262-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L262-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry" title="pymatgen.analysis.pourbaix_diagram.PourbaixEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PourbaixEntry</span></code></a></p>
 <p>PourbaixEntry-like object for constructing multi-elemental Pourbaix diagrams.</p>
 <p>Initialize a MultiEntry.</p>
@@ -11874,13 +11876,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.MultiEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L321-L328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L321-L328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.MultiEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L330-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L330-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -11893,7 +11895,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.MultiEntry.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.name" title="Link to this definition"></a></dt>
 <dd><p>MultiEntry name, i.e. the name of each entry joined by ‘ + ‘.</p>
 </dd></dl>
 
@@ -11901,7 +11903,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry" title="pymatgen.analysis.pourbaix_diagram.PourbaixEntry"><span class="pre">PourbaixEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry" title="pymatgen.analysis.pourbaix_diagram.MultiEntry"><span class="pre">MultiEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conc_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_solids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nproc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L418-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry" title="pymatgen.analysis.pourbaix_diagram.PourbaixEntry"><span class="pre">PourbaixEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry" title="pymatgen.analysis.pourbaix_diagram.MultiEntry"><span class="pre">MultiEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conc_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_solids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nproc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L418-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Create a Pourbaix diagram from entries.</p>
 <dl class="field-list simple">
@@ -11929,19 +11931,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.all_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.all_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.all_entries" title="Link to this definition"></a></dt>
 <dd><p>All entries used to generate the Pourbaix diagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L895-L904"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L895-L904"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.find_stable_entry">
-<span class="sig-name descname"><span class="pre">find_stable_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L804-L815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.find_stable_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_stable_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L804-L815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.find_stable_entry" title="Link to this definition"></a></dt>
 <dd><p>Find stable entry at a pH,V condition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11961,7 +11963,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L906-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L906-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -11974,7 +11976,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_decomposition_energy">
-<span class="sig-name descname"><span class="pre">get_decomposition_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L817-L845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_decomposition_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomposition_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L817-L845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_decomposition_energy" title="Link to this definition"></a></dt>
 <dd><p>Find decomposition to most stable entries in eV/atom,
 supports vectorized inputs for pH and V.</p>
 <dl class="field-list simple">
@@ -11998,7 +12000,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_hull_energy">
-<span class="sig-name descname"><span class="pre">get_hull_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L847-L859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_hull_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hull_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L847-L859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_hull_energy" title="Link to this definition"></a></dt>
 <dd><p>Get the minimum energy of the Pourbaix “basin” that is formed
 from the stable Pourbaix planes. Vectorized.</p>
 <dl class="field-list simple">
@@ -12019,7 +12021,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_pourbaix_domains">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_pourbaix_domains</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pourbaix_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L722-L802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_pourbaix_domains" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_pourbaix_domains</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pourbaix_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L722-L802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_pourbaix_domains" title="Link to this definition"></a></dt>
 <dd><p>Get a set of Pourbaix stable domains (i.e. polygons) in
 pH-V space from a list of pourbaix_entries.</p>
 <p>This function works by using scipy’s HalfspaceIntersection
@@ -12052,7 +12054,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_stable_entry">
-<span class="sig-name descname"><span class="pre">get_stable_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L861-L873"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_stable_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_stable_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L861-L873"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_stable_entry" title="Link to this definition"></a></dt>
 <dd><p>Get the stable entry at a given pH, V condition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12076,7 +12078,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.process_multientry">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">process_multientry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prod_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coeff_threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L684-L720"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.process_multientry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">process_multientry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prod_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coeff_threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L684-L720"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.process_multientry" title="Link to this definition"></a></dt>
 <dd><p>Static method for finding a multientry based on
 a list of entries and a product composition.
 Essentially checks to see if a valid aqueous
@@ -12100,19 +12102,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.stable_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stable_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.stable_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stable_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.stable_entries" title="Link to this definition"></a></dt>
 <dd><p>The stable entries in the Pourbaix diagram.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unprocessed_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unprocessed_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unprocessed_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unprocessed_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unprocessed_entries" title="Link to this definition"></a></dt>
 <dd><p>Unprocessed entries.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unstable_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unstable_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unstable_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unstable_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unstable_entries" title="Link to this definition"></a></dt>
 <dd><p>All unstable entries in the Pourbaix diagram.</p>
 </dd></dl>
 
@@ -12120,7 +12122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L72-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L72-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
 <p>An object encompassing all data relevant to a solid or ion
 in a Pourbaix diagram. Each bulk solid/ion has an energy
@@ -12141,7 +12143,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L200-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L200-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get dict which contains Pourbaix Entry data.
 Note that the pH, voltage, H2O factors are always calculated when
 constructing a PourbaixEntry object.</p>
@@ -12149,32 +12151,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.composition" title="Link to this definition"></a></dt>
 <dd><p>Composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.conc_term">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">conc_term</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.conc_term" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">conc_term</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.conc_term" title="Link to this definition"></a></dt>
 <dd><p>The concentration contribution to the free energy. Should only be present
 when there are ions in the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.elements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.elements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.elements" title="Link to this definition"></a></dt>
 <dd><p>Elements in the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy" title="Link to this definition"></a></dt>
 <dd><p>Total energy of the Pourbaix entry (at pH, V = 0 vs. SHE).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_at_conditions">
-<span class="sig-name descname"><span class="pre">energy_at_conditions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L148-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_at_conditions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energy_at_conditions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L148-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_at_conditions" title="Link to this definition"></a></dt>
 <dd><p>Get free energy for a given pH and V.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12191,19 +12193,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_per_atom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy_per_atom</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_per_atom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy_per_atom</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Energy per atom of the Pourbaix entry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L215-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L215-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Invokes a PourbaixEntry from a dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.get_element_fraction">
-<span class="sig-name descname"><span class="pre">get_element_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L160-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.get_element_fraction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L160-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.get_element_fraction" title="Link to this definition"></a></dt>
 <dd><p>Get the elemental fraction of a given non-OH element.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12218,38 +12220,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nH2O">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nH2O</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nH2O" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nH2O</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nH2O" title="Link to this definition"></a></dt>
 <dd><p>The number of H2O.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nPhi">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nPhi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nPhi" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nPhi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nPhi" title="Link to this definition"></a></dt>
 <dd><p>The number of electrons.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.name" title="Link to this definition"></a></dt>
 <dd><p>The entry’s name.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalization_factor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_factor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalization_factor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_factor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalization_factor" title="Link to this definition"></a></dt>
 <dd><p>Sum of number of atoms minus the number of H and O in composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy" title="Link to this definition"></a></dt>
 <dd><p>Energy normalized by number of non H or O atoms, e.g.
 for Zn2O6, energy / 2 or for AgTe3(OH)3, energy / 4.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy_at_conditions">
-<span class="sig-name descname"><span class="pre">normalized_energy_at_conditions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L179-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy_at_conditions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalized_energy_at_conditions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L179-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy_at_conditions" title="Link to this definition"></a></dt>
 <dd><p>Energy at an electrochemical condition, compatible with
 numpy arrays for pH/V input.</p>
 <dl class="field-list simple">
@@ -12267,19 +12269,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.npH">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">npH</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.npH" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">npH</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.npH" title="Link to this definition"></a></dt>
 <dd><p>The number of H.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.num_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.num_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.num_atoms" title="Link to this definition"></a></dt>
 <dd><p>Number of atoms in current formula. Useful for normalization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L241-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L241-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><p>A pretty string representation.</p>
 </dd></dl>
 
@@ -12287,7 +12289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pourbaix_diagram</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L924-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pourbaix_diagram</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L924-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A plotter class for phase diagrams.</p>
 <dl class="field-list simple">
@@ -12297,7 +12299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices">
-<span class="sig-name descname"><span class="pre">domain_vertices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L1066-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">domain_vertices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L1066-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices" title="Link to this definition"></a></dt>
 <dd><p>Get the vertices of the Pourbaix domain.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12311,7 +12313,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot">
-<span class="sig-name descname"><span class="pre">get_pourbaix_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_domains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_water_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_neutral_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L944-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pourbaix_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_domains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_water_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_neutral_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L944-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot Pourbaix diagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12338,7 +12340,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability">
-<span class="sig-name descname"><span class="pre">plot_entry_stability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-2,</span> <span class="pre">16)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-3,</span> <span class="pre">3)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_hull_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'RdYlBu_r'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L1016-L1064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_entry_stability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-2,</span> <span class="pre">16)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-3,</span> <span class="pre">3)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_hull_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'RdYlBu_r'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L1016-L1064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability" title="Link to this definition"></a></dt>
 <dd><p>Plots the stability of an entry in the Pourbaix diagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12365,7 +12367,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L934-L942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L934-L942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the Pourbaix plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12381,7 +12383,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.generate_entry_label">
-<span class="sig-name descname"><span class="pre">generate_entry_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L1078-L1094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.generate_entry_label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_entry_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L1078-L1094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.generate_entry_label" title="Link to this definition"></a></dt>
 <dd><p>Generates a label for the Pourbaix plotter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12392,7 +12394,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.ion_or_solid_comp_object">
-<span class="sig-name descname"><span class="pre">ion_or_solid_comp_object</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L388-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.ion_or_solid_comp_object" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ion_or_solid_comp_object</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/pourbaix_diagram.py#L388-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.ion_or_solid_comp_object" title="Link to this definition"></a></dt>
 <dd><p>Get an Ion or Composition object given a formula.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12418,7 +12420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <a class="reference external" href="https://doi.org/10.1016/j.commatsci.2017.01.017">https://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.prototypes.AflowPrototypeMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AflowPrototypeMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_ltol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_stol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/prototypes.py#L31-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AflowPrototypeMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_ltol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_stol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/prototypes.py#L31-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class will match structures to their crystal prototypes, and will
 attempt to group species together to match structures derived from
@@ -12443,7 +12445,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.prototypes.AflowPrototypeMatcher.get_prototypes">
-<span class="sig-name descname"><span class="pre">get_prototypes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/prototypes.py#L91-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher.get_prototypes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_prototypes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/prototypes.py#L91-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher.get_prototypes" title="Link to this definition"></a></dt>
 <dd><p>Get prototype(s) structures for a given input structure. If you use this method in
 your work, please cite the appropriate AFLOW publication:</p>
 <p>Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo,
@@ -12482,7 +12484,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiHarmonicDebyeApprox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_min</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_max</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'vinet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poisson</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_mie_gruneisen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anharmonic_contribution</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L42-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiHarmonicDebyeApprox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_min</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_max</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'vinet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poisson</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_mie_gruneisen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anharmonic_contribution</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L42-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Quasi-harmonic approximation.</p>
 <dl class="field-list simple">
@@ -12513,7 +12515,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_integral">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">debye_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">y</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L247-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_integral" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">debye_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">y</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L247-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_integral" title="Link to this definition"></a></dt>
 <dd><p>Debye integral. Eq(5) in doi.org/10.1016/j.comphy.2003.12.001.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12530,7 +12532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_temperature">
-<span class="sig-name descname"><span class="pre">debye_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L215-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">debye_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L215-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_temperature" title="Link to this definition"></a></dt>
 <dd><p>Calculates the Debye temperature.
 Eq(6) in doi.org/10.1016/j.comphy.2003.12.001. Thanks to Joey.</p>
 <p>Eq(6) above is equivalent to Eq(3) in doi.org/10.1103/PhysRevB.37.790
@@ -12555,13 +12557,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.get_summary_dict">
-<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L342-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.get_summary_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L342-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.get_summary_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dict with a summary of the computed properties.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.gruneisen_parameter">
-<span class="sig-name descname"><span class="pre">gruneisen_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L268-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.gruneisen_parameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gruneisen_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L268-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.gruneisen_parameter" title="Link to this definition"></a></dt>
 <dd><dl>
 <dt>Slater-gamma formulation(the default):</dt><dd><dl class="simple">
 <dt>gruneisen parameter = - d log(theta)/ d log(V) = - (1/6 + 0.5 d log(B)/ d log(V))</dt><dd><p>= - (1/6 + 0.5 V/B dB/dV), where dB/dV = d^2E/dV^2 + V * d^3E/dV^3.</p>
@@ -12598,7 +12600,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimize_gibbs_free_energy">
-<span class="sig-name descname"><span class="pre">optimize_gibbs_free_energy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L120-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimize_gibbs_free_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">optimize_gibbs_free_energy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L120-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimize_gibbs_free_energy" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the Gibbs free energy as a function of V, T and P i.e
 G(V, T, P), minimize G(V, T, P) w.r.t. V for each T and store the
 optimum values.</p>
@@ -12610,7 +12612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimizer">
-<span class="sig-name descname"><span class="pre">optimizer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L146-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimizer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">optimizer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L146-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimizer" title="Link to this definition"></a></dt>
 <dd><p>Evaluate G(V, T, P) at the given temperature(and pressure) and minimize it w.r.t. V.</p>
 <ol class="arabic simple">
 <li><p>Compute the vibrational Helmholtz free energy, A_vib.</p></li>
@@ -12641,7 +12643,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.thermal_conductivity">
-<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L321-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.thermal_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L321-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.thermal_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Eq(17) in 10.1103/PhysRevB.90.174107.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12661,7 +12663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_free_energy">
-<span class="sig-name descname"><span class="pre">vibrational_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L181-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_free_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vibrational_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L181-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_free_energy" title="Link to this definition"></a></dt>
 <dd><p>Vibrational Helmholtz free energy, A_vib(V, T).
 Eq(4) in doi.org/10.1016/j.comphy.2003.12.001.</p>
 <dl class="field-list simple">
@@ -12682,7 +12684,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_internal_energy">
-<span class="sig-name descname"><span class="pre">vibrational_internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L199-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_internal_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vibrational_internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L199-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_internal_energy" title="Link to this definition"></a></dt>
 <dd><p>Vibrational internal energy, U_vib(V, T).
 Eq(4) in doi.org/10.1016/j.comphy.2003.12.001.</p>
 <dl class="field-list simple">
@@ -12705,7 +12707,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiharmonicDebyeApprox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_min</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_max</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'vinet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poisson</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_mie_gruneisen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anharmonic_contribution</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasiharmonic.py#L360-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiharmonicDebyeApprox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_min</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_max</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'vinet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poisson</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_mie_gruneisen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anharmonic_contribution</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasiharmonic.py#L360-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox" title="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox"><code class="xref py py-class docutils literal notranslate"><span class="pre">QuasiHarmonicDebyeApprox</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12743,14 +12745,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 See: Grimme, S. Chem. Eur. J. 2012, 18, 9955.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiRRHO</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mult</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">298.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">press</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">101317</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasirrho.py#L79-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiRRHO</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mult</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">298.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">press</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">101317</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasirrho.py#L79-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Calculate thermochemistry using Grimme’s Quasi-RRHO approximation.
 All outputs are in atomic units, e.g. energy outputs are in Hartrees.
 Citation: Grimme, S. Chemistry - A European Journal 18, 9955-9964 (2012).</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.temp">
-<span class="sig-name descname"><span class="pre">temp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">temp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.temp" title="Link to this definition"></a></dt>
 <dd><p>Temperature [K]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12761,7 +12763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.press">
-<span class="sig-name descname"><span class="pre">press</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.press" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">press</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.press" title="Link to this definition"></a></dt>
 <dd><p>Pressure [Pa]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12772,7 +12774,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.v0">
-<span class="sig-name descname"><span class="pre">v0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.v0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">v0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.v0" title="Link to this definition"></a></dt>
 <dd><p>Cutoff frequency for Quasi-RRHO method [1/cm]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12783,7 +12785,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.entropy_quasiRRHO">
-<span class="sig-name descname"><span class="pre">entropy_quasiRRHO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.entropy_quasiRRHO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entropy_quasiRRHO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.entropy_quasiRRHO" title="Link to this definition"></a></dt>
 <dd><p>Quasi-RRHO entropy [Ha/K]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12794,7 +12796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.entropy_ho">
-<span class="sig-name descname"><span class="pre">entropy_ho</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.entropy_ho" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entropy_ho</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.entropy_ho" title="Link to this definition"></a></dt>
 <dd><p>Total entropy calculated with a harmonic
 oscillator approximation for the vibrational entropy [Ha/K]</p>
 <dl class="field-list simple">
@@ -12806,7 +12808,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.h_corrected">
-<span class="sig-name descname"><span class="pre">h_corrected</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.h_corrected" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">h_corrected</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.h_corrected" title="Link to this definition"></a></dt>
 <dd><p>Thermal correction to the enthalpy [Ha]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12817,7 +12819,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_quasiRRHO">
-<span class="sig-name descname"><span class="pre">free_energy_quasiRRHO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_quasiRRHO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">free_energy_quasiRRHO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_quasiRRHO" title="Link to this definition"></a></dt>
 <dd><p>Quasi-RRHO free energy [Ha]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12828,7 +12830,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_ho">
-<span class="sig-name descname"><span class="pre">free_energy_ho</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_ho" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">free_energy_ho</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_ho" title="Link to this definition"></a></dt>
 <dd><p>Free energy calculated without the Quasi-RRHO
 method, i.e. with a harmonic oscillator approximation for the
 vibrational entropy [Ha]</p>
@@ -12855,7 +12857,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.from_gaussian_output">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_gaussian_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.gaussian.GaussianOutput" title="pymatgen.io.gaussian.GaussianOutput"><span class="pre">GaussianOutput</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasirrho.py#L142-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.from_gaussian_output" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_gaussian_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.gaussian.GaussianOutput" title="pymatgen.io.gaussian.GaussianOutput"><span class="pre">GaussianOutput</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasirrho.py#L142-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.from_gaussian_output" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>output</strong> (<a class="reference internal" href="pymatgen.io.html#pymatgen.io.gaussian.GaussianOutput" title="pymatgen.io.gaussian.GaussianOutput"><em>GaussianOutput</em></a>) – Pymatgen GaussianOutput object.</p>
@@ -12871,7 +12873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.from_qc_output">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_qc_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.QCOutput" title="pymatgen.io.qchem.outputs.QCOutput"><span class="pre">QCOutput</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasirrho.py#L157-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.from_qc_output" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_qc_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.QCOutput" title="pymatgen.io.qchem.outputs.QCOutput"><span class="pre">QCOutput</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasirrho.py#L157-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.from_qc_output" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>output</strong> (<a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.QCOutput" title="pymatgen.io.qchem.outputs.QCOutput"><em>QCOutput</em></a>) – Pymatgen QCOutput object.</p>
@@ -12889,7 +12891,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.get_avg_mom_inertia">
-<span class="sig-name descname"><span class="pre">get_avg_mom_inertia</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/quasirrho.py#L50-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.get_avg_mom_inertia" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_avg_mom_inertia</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/quasirrho.py#L50-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.get_avg_mom_inertia" title="Link to this definition"></a></dt>
 <dd><p>Calculate the average moment of inertia of a molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12910,7 +12912,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes that define a chemical reaction.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BalancedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L34-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BalancedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L34-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Represent a complete chemical reaction.</p>
 <p>Reactants and products to be specified as dict of {Composition: coeff}.</p>
@@ -12924,18 +12926,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.TOLERANCE">
-<span class="sig-name descname"><span class="pre">TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-06</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.TOLERANCE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-06</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.TOLERANCE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.all_comp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_comp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.all_comp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_comp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.all_comp" title="Link to this definition"></a></dt>
 <dd><p>List of all compositions in the reaction.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L246-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L246-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A dictionary representation of BalancedReaction.</p>
@@ -12945,13 +12947,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry">
-<span class="sig-name descname"><span class="pre">as_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L237-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L237-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry" title="Link to this definition"></a></dt>
 <dd><p>Get a ComputedEntry representation of the reaction.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy">
-<span class="sig-name descname"><span class="pre">calculate_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ufloat</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L109-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ufloat</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L109-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy" title="Link to this definition"></a></dt>
 <dt class="sig sig-object py">
 <span class="sig-name descname"><span class="pre">calculate_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span></dt>
 <dd><p>Calculates the energy of the reaction.</p>
@@ -12968,19 +12970,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.coeffs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coeffs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.coeffs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coeffs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.coeffs" title="Link to this definition"></a></dt>
 <dd><p>Final coefficients of the calculated reaction.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.elements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.elements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.elements" title="Link to this definition"></a></dt>
 <dd><p>List of elements in the reaction.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L258-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L258-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – from as_dict().</p>
@@ -12993,7 +12995,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rxn_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L271-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rxn_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L271-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_str" title="Link to this definition"></a></dt>
 <dd><p>Generate a balanced reaction from a string. The reaction must
 already be balanced.</p>
 <dl class="field-list simple">
@@ -13008,13 +13010,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff">
-<span class="sig-name descname"><span class="pre">get_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L187-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L187-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff" title="Link to this definition"></a></dt>
 <dd><p>Get coefficient for a particular composition.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount">
-<span class="sig-name descname"><span class="pre">get_el_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L151-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_el_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L151-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount" title="Link to this definition"></a></dt>
 <dd><p>Get the amount of the element in the reaction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13028,7 +13030,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to">
-<span class="sig-name descname"><span class="pre">normalize_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L122-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L122-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to" title="Link to this definition"></a></dt>
 <dd><p>Normalizes the reaction to one of the compositions.
 By default, normalizes such that the composition given has a
 coefficient of 1. Another factor can be specified.</p>
@@ -13044,7 +13046,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element">
-<span class="sig-name descname"><span class="pre">normalize_to_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L135-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize_to_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L135-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element" title="Link to this definition"></a></dt>
 <dd><p>Normalizes the reaction to one of the elements.
 By default, normalizes such that the amount of the element is 1.
 Another factor can be specified.</p>
@@ -13060,27 +13062,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_repr</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_repr</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr" title="Link to this definition"></a></dt>
 <dd><p>A normalized representation of the reaction. All factors are converted
 to lowest common factors.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor">
-<span class="sig-name descname"><span class="pre">normalized_repr_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L191-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalized_repr_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L191-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Normalized representation for a reaction
 For example, <code class="docutils literal notranslate"><span class="pre">4</span> <span class="pre">Li</span> <span class="pre">+</span> <span class="pre">2</span> <span class="pre">O</span> <span class="pre">-&gt;</span> <span class="pre">2Li2O</span></code> becomes <code class="docutils literal notranslate"><span class="pre">2</span> <span class="pre">Li</span> <span class="pre">+</span> <span class="pre">O</span> <span class="pre">-&gt;</span> <span class="pre">Li2O</span></code>.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.products">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">products</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.products" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">products</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.products" title="Link to this definition"></a></dt>
 <dd><p>List of products.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.reactants">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reactants</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.reactants" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reactants</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.reactants" title="Link to this definition"></a></dt>
 <dd><p>List of reactants.</p>
 </dd></dl>
 
@@ -13088,7 +13090,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactant_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">product_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L424-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactant_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">product_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L424-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.reaction_calculator.Reaction" title="pymatgen.analysis.reaction_calculator.Reaction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Reaction</span></code></a></p>
 <p>Convenience class to generate a reaction from ComputedEntry objects, with
 some additional attributes, such as a reaction energy based on computed
@@ -13103,14 +13105,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.all_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.all_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.all_entries" title="Link to this definition"></a></dt>
 <dd><p>Equivalent of all_comp but returns entries, in the same order as the
 coefficients.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L492-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L492-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A dictionary representation of ComputedReaction.</p>
@@ -13120,21 +13122,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculated_reaction_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculated_reaction_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: The calculated reaction energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy_uncertainty">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculated_reaction_energy_uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy_uncertainty" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculated_reaction_energy_uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy_uncertainty" title="Link to this definition"></a></dt>
 <dd><p>Calculates the uncertainty in the reaction energy based on the uncertainty in the
 energies of the products and reactants.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L504-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L504-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – from as_dict().</p>
@@ -13149,7 +13151,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Reaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L293-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Reaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L293-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><code class="xref py py-class docutils literal notranslate"><span class="pre">BalancedReaction</span></code></a></p>
 <p>A more flexible class representing a Reaction. The reaction amounts will
 be automatically balanced. Reactants and products can swap sides so that
@@ -13168,7 +13170,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L380-L390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L380-L390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A dictionary representation of Reaction.</p>
@@ -13178,13 +13180,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L376-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L376-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of the Reaction object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L392-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L392-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – from as_dict().</p>
@@ -13199,7 +13201,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ReactionError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L406-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ReactionError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/reaction_calculator.py#L406-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ReactionError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for Reactions. Allows more information in exception
 messages to cover situations not covered by standard exception classes.</p>
@@ -13217,7 +13219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to perform topological analyses of structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.OxideType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxideType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L405-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.OxideType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxideType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L405-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.OxideType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Separate class for determining oxide type.</p>
 <dl class="field-list simple">
@@ -13233,7 +13235,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.OxideType.parse_oxide">
-<span class="sig-name descname"><span class="pre">parse_oxide</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L421-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.OxideType.parse_oxide" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_oxide</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L421-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.OxideType.parse_oxide" title="Link to this definition"></a></dt>
 <dd><p>Determines if an oxide is a peroxide/superoxide/ozonide/normal oxide.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -13253,7 +13255,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.RelaxationAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxationAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">final_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L171-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxationAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">final_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L171-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class analyzes the relaxation in a calculation.</p>
 <p>Please note that the input and final structures should have the same
@@ -13273,7 +13275,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_bond_dist_changes">
-<span class="sig-name descname"><span class="pre">get_percentage_bond_dist_changes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L212-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_bond_dist_changes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_percentage_bond_dist_changes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L212-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_bond_dist_changes" title="Link to this definition"></a></dt>
 <dd><p>Get the percentage bond distance changes for each site up to a
 maximum radius for nearest neighbors.</p>
 <dl class="field-list simple">
@@ -13299,7 +13301,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_lattice_parameter_changes">
-<span class="sig-name descname"><span class="pre">get_percentage_lattice_parameter_changes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L200-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_lattice_parameter_changes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_percentage_lattice_parameter_changes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L200-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_lattice_parameter_changes" title="Link to this definition"></a></dt>
 <dd><p>Get the percentage lattice parameter changes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -13318,7 +13320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_volume_change">
-<span class="sig-name descname"><span class="pre">get_percentage_volume_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L192-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_volume_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_percentage_volume_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L192-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_volume_change" title="Link to this definition"></a></dt>
 <dd><p>Get the percentage volume change.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -13334,7 +13336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qhull_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Qbb</span> <span class="pre">Qc</span> <span class="pre">Qz'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L55-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qhull_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Qbb</span> <span class="pre">Qc</span> <span class="pre">Qz'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L55-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Performs a statistical analysis of Voronoi polyhedra around each site.
 Each Voronoi polyhedron is described using Schaefli notation.
@@ -13360,7 +13362,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze">
-<span class="sig-name descname"><span class="pre">analyze</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L80-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L80-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze" title="Link to this definition"></a></dt>
 <dd><p>Performs Voronoi analysis and returns the polyhedra around atom n
 in Schlaefli notation.</p>
 <dl class="field-list simple">
@@ -13385,7 +13387,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze_structures">
-<span class="sig-name descname"><span class="pre">analyze_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">most_frequent_polyhedra</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L111-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">most_frequent_polyhedra</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L111-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze_structures" title="Link to this definition"></a></dt>
 <dd><p>Perform Voronoi analysis on a list of Structures.
 Note that this might take a significant amount of time depending on the
 size and number of structures.</p>
@@ -13409,7 +13411,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.plot_vor_analysis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">plot_vor_analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voronoi_ensemble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L146-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.plot_vor_analysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">plot_vor_analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voronoi_ensemble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L146-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.plot_vor_analysis" title="Link to this definition"></a></dt>
 <dd><p>Plot the Voronoi analysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13429,7 +13431,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiConnectivity">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiConnectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L237-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiConnectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L237-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Computes the solid angles swept out by the shared face of the voronoi
 polyhedron between two sites.</p>
@@ -13443,7 +13445,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiConnectivity.connectivity_array">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">connectivity_array</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/structure_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.connectivity_array" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">connectivity_array</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/structure_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.connectivity_array" title="Link to this definition"></a></dt>
 <dd><p>The connectivity array of shape [atom_i, atom_j, image_j]. atom_i is the index of the
 atom in the input structure. Since the second atom can be outside of the unit cell, it
 must be described by both an atom index and an image index. Array data is the solid
@@ -13452,14 +13454,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_connections">
-<span class="sig-name descname"><span class="pre">get_connections</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L309-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_connections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_connections</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L309-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_connections" title="Link to this definition"></a></dt>
 <dd><p>Get a list of site pairs that are Voronoi Neighbors, along
 with their real-space distances.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_sitej">
-<span class="sig-name descname"><span class="pre">get_sitej</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L322-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_sitej" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sitej</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L322-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_sitej" title="Link to this definition"></a></dt>
 <dd><p>Assuming there is some value in the connectivity array at indices
 (1, 3, 12). site_i can be obtained directly from the input structure
 (structure[1]). site_j can be obtained by passing 3, 12 to this function.</p>
@@ -13475,7 +13477,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiConnectivity.max_connectivity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_connectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/structure_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.max_connectivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_connectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/structure_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.max_connectivity" title="Link to this definition"></a></dt>
 <dd><p>The 2d array [site_i, site_j] that represents the maximum connectivity of
 site i to any periodic image of site j.</p>
 </dd></dl>
@@ -13484,7 +13486,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.average_coordination_number">
-<span class="sig-name descname"><span class="pre">average_coordination_number</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L26-L52"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.average_coordination_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">average_coordination_number</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L26-L52"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.average_coordination_number" title="Link to this definition"></a></dt>
 <dd><p>Calculates the ensemble averaged Voronoi coordination numbers
 of a list of Structures using VoronoiNN.
 Typically used for analyzing the output of a Molecular Dynamics run.</p>
@@ -13503,7 +13505,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.contains_peroxide">
-<span class="sig-name descname"><span class="pre">contains_peroxide</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L389-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.contains_peroxide" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contains_peroxide</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L389-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.contains_peroxide" title="Link to this definition"></a></dt>
 <dd><p>Determines if a structure contains peroxide anions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13525,7 +13527,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.get_max_bond_lengths">
-<span class="sig-name descname"><span class="pre">get_max_bond_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L364-L386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.get_max_bond_lengths" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_bond_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L364-L386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.get_max_bond_lengths" title="Link to this definition"></a></dt>
 <dd><p>Provides max bond length estimates for a structure based on the JMol
 table and algorithms.</p>
 <dl class="field-list simple">
@@ -13546,7 +13548,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.oxide_type">
-<span class="sig-name descname"><span class="pre">oxide_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_nbonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L489-L504"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.oxide_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxide_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_nbonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L489-L504"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.oxide_type" title="Link to this definition"></a></dt>
 <dd><p>Determines if an oxide is a peroxide/superoxide/ozonide/normal oxide.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13562,7 +13564,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.solid_angle">
-<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L338-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.solid_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L338-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.solid_angle" title="Link to this definition"></a></dt>
 <dd><p>Helper method to calculate the solid angle of a set of coords from the center.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13582,7 +13584,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.sulfide_type">
-<span class="sig-name descname"><span class="pre">sulfide_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_analyzer.py#L507-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.sulfide_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sulfide_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_analyzer.py#L507-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.sulfide_type" title="Link to this definition"></a></dt>
 <dd><p>Determines if a structure is a sulfide/polysulfide/sulfate.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13603,13 +13605,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to perform fitting of structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.AbstractComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L60-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L60-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract Comparator class. A Comparator defines how sites are compared in
 a structure.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.AbstractComparator.are_equal">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L66-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.are_equal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L66-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>Defines how the species of two sites are considered equal. For
 example, one can consider sites to have the same species only when
 the species are exactly the same, i.e., Fe2+ matches Fe2+ but not
@@ -13635,13 +13637,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.AbstractComparator.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L128-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L128-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.AbstractComparator.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L106-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L106-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -13654,7 +13656,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.AbstractComparator.get_hash">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L86-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.get_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L86-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Defines a hash to group structures. This allows structures to be
 grouped efficiently for comparison. The hash must be invariant under
 supercell creation. (e.g. composition is not a good hash, but
@@ -13677,13 +13679,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.ElementComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L199-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L199-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches elements. i.e. oxidation states are
 ignored.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.ElementComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L205-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L205-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>True if element:amounts are exactly the same, i.e.,
 oxidation state is not considered.</p>
 <dl class="field-list simple">
@@ -13706,7 +13708,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.ElementComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L223-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L223-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Get the fractional element composition.</p>
 </dd></dl>
 
@@ -13714,12 +13716,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.FrameworkComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FrameworkComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L228-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FrameworkComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L228-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches sites, regardless of species.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.FrameworkComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L231-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L231-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>True if there are atoms on both sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13738,7 +13740,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.FrameworkComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L245-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L245-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>No hash possible.</p>
 </dd></dl>
 
@@ -13746,13 +13748,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OccupancyComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OccupancyComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L278-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OccupancyComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L278-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches occupancies on sites,
 irrespective of the species of those sites.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OccupancyComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L284-L295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L284-L295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -13773,7 +13775,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OccupancyComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L297-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L297-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>composition</strong> – Composition.</p>
@@ -13794,13 +13796,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OrderDisorderElementComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrderDisorderElementComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L250-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrderDisorderElementComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L250-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches sites, given some overlap in the element
 composition.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L256-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L256-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>True if there is some overlap in composition between the species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13819,7 +13821,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L273-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L273-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Get the fractional composition.</p>
 </dd></dl>
 
@@ -13827,7 +13829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SiteOrderedIStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteOrderedIStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L36-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SiteOrderedIStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteOrderedIStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L36-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SiteOrderedIStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">IStructure</span></code></a></p>
 <p>Imutable structure where the order of sites matters.</p>
 <p>In caching reduced structures (see <cite>StructureMatcher._get_reduced_structure</cite>)
@@ -13884,12 +13886,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpeciesComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L137-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L137-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches species exactly. The default used in StructureMatcher.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpeciesComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L140-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L140-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>True if species are exactly the same, i.e., Fe2+ == Fe2+ but not Fe3+.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13911,7 +13913,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpeciesComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L155-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L155-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Get the fractional composition.</p>
 </dd></dl>
 
@@ -13919,14 +13921,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpinComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L160-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L160-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches magnetic structures to their inverse spins.
 This comparator is primarily used to filter magnetically ordered
 structures with opposite spins, which are equivalent.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpinComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L167-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L167-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>True if species are exactly the same, i.e., Fe2+ == Fe2+ but not
 Fe3+. and the spins are reversed. i.e., spin up maps to spin down,
 and vice versa.</p>
@@ -13950,7 +13952,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpinComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L194-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L194-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Get the fractional composition.</p>
 </dd></dl>
 
@@ -13958,7 +13960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attempt_supercell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comparator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><span class="pre">AbstractComparator</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'num_sites'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'num_atoms'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'volume'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'num_sites'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignored_species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L310-L1238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attempt_supercell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comparator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><span class="pre">AbstractComparator</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'num_sites'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'num_atoms'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'volume'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'num_sites'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignored_species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L310-L1238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Match structures by similarity.</p>
 <p>Algorithm:
@@ -14054,13 +14056,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L865-L881"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L865-L881"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_structure_reduction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L590-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_structure_reduction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L590-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Fit two structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14085,7 +14087,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.fit_anonymous">
-<span class="sig-name descname"><span class="pre">fit_anonymous</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">niggli</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_structure_reduction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L1075-L1101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.fit_anonymous" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_anonymous</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">niggli</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_structure_reduction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L1075-L1101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.fit_anonymous" title="Link to this definition"></a></dt>
 <dd><p>Performs an anonymous fitting, which allows distinct species in one structure to map
 to another. e.g. to compare if the Li2O and Na2O structures are similar.</p>
 <dl class="field-list simple">
@@ -14109,7 +14111,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L883-L903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L883-L903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -14122,7 +14124,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_all_anonymous_mappings">
-<span class="sig-name descname"><span class="pre">get_all_anonymous_mappings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">niggli</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L1049-L1073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_all_anonymous_mappings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_anonymous_mappings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">niggli</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L1049-L1073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_all_anonymous_mappings" title="Link to this definition"></a></dt>
 <dd><p>Performs an anonymous fitting, which allows distinct species in one
 structure to map to another. Returns a dictionary of species
 substitutions that are within tolerance.</p>
@@ -14143,7 +14145,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_best_electronegativity_anonymous_mapping">
-<span class="sig-name descname"><span class="pre">get_best_electronegativity_anonymous_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L1017-L1047"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_best_electronegativity_anonymous_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_best_electronegativity_anonymous_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L1017-L1047"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_best_electronegativity_anonymous_mapping" title="Link to this definition"></a></dt>
 <dd><p>Performs an anonymous fitting, which allows distinct species in one
 structure to map to another. e.g. to compare if the Li2O and Na2O
 structures are similar. If multiple substitutions are within tolerance
@@ -14167,7 +14169,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_mapping">
-<span class="sig-name descname"><span class="pre">get_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subset</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L1211-L1238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subset</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L1211-L1238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_mapping" title="Link to this definition"></a></dt>
 <dd><p>Calculate the mapping from superset to subset.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14187,7 +14189,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_anonymous">
-<span class="sig-name descname"><span class="pre">get_rms_anonymous</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L992-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_anonymous" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rms_anonymous</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L992-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_anonymous" title="Link to this definition"></a></dt>
 <dd><p>Performs an anonymous fitting, which allows distinct species in one
 structure to map to another. e.g. to compare if the Li2O and Na2O
 structures are similar.</p>
@@ -14215,7 +14217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_dist">
-<span class="sig-name descname"><span class="pre">get_rms_dist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L642-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_dist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rms_dist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L642-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_dist" title="Link to this definition"></a></dt>
 <dd><p>Calculate RMS displacement between two structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14234,7 +14236,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_s2_like_s1">
-<span class="sig-name descname"><span class="pre">get_s2_like_s1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_ignored_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L1168-L1209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_s2_like_s1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_s2_like_s1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_ignored_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L1168-L1209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_s2_like_s1" title="Link to this definition"></a></dt>
 <dd><p>Performs transformations on struct2 to put it in a basis similar to
 struct1 (without changing any of the inter-site distances).</p>
 <dl class="field-list simple">
@@ -14257,7 +14259,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_supercell_matrix">
-<span class="sig-name descname"><span class="pre">get_supercell_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supercell</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L1103-L1120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_supercell_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_supercell_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supercell</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L1103-L1120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_supercell_matrix" title="Link to this definition"></a></dt>
 <dd><p>Get the matrix for transforming struct to supercell. This
 can be used for very distorted ‘supercells’ where the primitive cell
 is impossible to find.</p>
@@ -14265,7 +14267,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_transformation">
-<span class="sig-name descname"><span class="pre">get_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L1122-L1166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L1122-L1166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_transformation" title="Link to this definition"></a></dt>
 <dd><p>Get the supercell transformation, fractional translation vector,
 and a mapping to transform struct2 to be similar to struct1.</p>
 <dl class="field-list simple">
@@ -14295,7 +14297,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.group_structures">
-<span class="sig-name descname"><span class="pre">group_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_matcher.py#L805-L863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.group_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_matcher.py#L805-L863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.group_structures" title="Link to this definition"></a></dt>
 <dd><p>Given a list of structures, use fit to group
 them by structural equality.</p>
 <dl class="field-list simple">
@@ -14361,7 +14363,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ul>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NanoscaleStability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_analyzers</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1604-L1886"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NanoscaleStability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_analyzers</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1604-L1886"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class for analyzing the stability of nanoparticles of different
 polymorphs with respect to size. The Wulff shape will be the model for the
@@ -14377,7 +14379,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.se_analyzers">
-<span class="sig-name descname"><span class="pre">se_analyzers</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.se_analyzers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">se_analyzers</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.se_analyzers" title="Link to this definition"></a></dt>
 <dd><p>Each item corresponds to a different polymorph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14388,7 +14390,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.symprec">
-<span class="sig-name descname"><span class="pre">symprec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.symprec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symprec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.symprec" title="Link to this definition"></a></dt>
 <dd><p>Tolerance for symmetry finding. See WulffShape.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14400,7 +14402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Analyzes the nanoscale stability of different polymorphs.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.bulk_gform">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bulk_gform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bulk_entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1729-L1739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.bulk_gform" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bulk_gform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bulk_entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1729-L1739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.bulk_gform" title="Link to this definition"></a></dt>
 <dd><p>Get the formation energy of the bulk.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14417,7 +14419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.plot_all_stability_map">
-<span class="sig-name descname"><span class="pre">plot_all_stability_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1833-L1886"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.plot_all_stability_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_all_stability_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1833-L1886"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.plot_all_stability_map" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the plot of the formation energy of a particles</dt><dd><p>of different polymorphs against its effect radius.</p>
 </dd>
@@ -14450,7 +14452,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.plot_one_stability_map">
-<span class="sig-name descname"><span class="pre">plot_one_stability_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">analyzer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1766-L1831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.plot_one_stability_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_one_stability_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">analyzer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1766-L1831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.plot_one_stability_map" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the plot of the formation energy of a particle against its</dt><dd><p>effect radius.</p>
 </dd>
@@ -14487,7 +14489,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.scaled_wulff">
-<span class="sig-name descname"><span class="pre">scaled_wulff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wulff_shape</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1741-L1764"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.scaled_wulff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scaled_wulff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wulff_shape</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1741-L1764"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.scaled_wulff" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Scales the Wulff shape with an effective radius r. Note that the resulting</dt><dd><p>Wulff does not necessarily have the same effective radius as the one
 provided. The Wulff shape is scaled by its surface energies where first
@@ -14510,7 +14512,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.solve_equilibrium_point">
-<span class="sig-name descname"><span class="pre">solve_equilibrium_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">analyzer1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">analyzer2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1631-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.solve_equilibrium_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solve_equilibrium_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">analyzer1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">analyzer2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1631-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.solve_equilibrium_point" title="Link to this definition"></a></dt>
 <dd><p>Get the radial size of two particles where equilibrium is reached between both
 particles. NOTE: the solution here is not the same as the solution visualized in
 the plot because solving for r requires that both the total surface area and
@@ -14540,7 +14542,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.wulff_gform_and_r">
-<span class="sig-name descname"><span class="pre">wulff_gform_and_r</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wulff_shape</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bulk_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1666-L1727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.wulff_gform_and_r" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wulff_gform_and_r</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wulff_shape</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bulk_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1666-L1727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.wulff_gform_and_r" title="Link to this definition"></a></dt>
 <dd><p>Calculates the formation energy of the particle with arbitrary radius r.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14568,7 +14570,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorbates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean_entry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L68-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorbates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean_entry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L68-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">ComputedStructureEntry</span></code></a></p>
 <dl class="simple">
 <dt>A ComputedStructureEntry object encompassing all data relevant to a</dt><dd><p>slab for analyzing surface thermodynamics.</p>
@@ -14576,7 +14578,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.miller_index">
-<span class="sig-name descname"><span class="pre">miller_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.miller_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">miller_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.miller_index" title="Link to this definition"></a></dt>
 <dd><p>Miller index of plane parallel to surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14587,7 +14589,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.label">
-<span class="sig-name descname"><span class="pre">label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.label" title="Link to this definition"></a></dt>
 <dd><p>Brief description for this slab.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14598,7 +14600,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.adsorbates">
-<span class="sig-name descname"><span class="pre">adsorbates</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.adsorbates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">adsorbates</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.adsorbates" title="Link to this definition"></a></dt>
 <dd><p>List of ComputedStructureEntry for the types of adsorbates.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14609,7 +14611,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.clean_entry">
-<span class="sig-name descname"><span class="pre">clean_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.clean_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clean_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.clean_entry" title="Link to this definition"></a></dt>
 <dd><p>SlabEntry for the corresponding clean slab for an adsorbed slab.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14620,7 +14622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.ads_entries_dict">
-<span class="sig-name descname"><span class="pre">ads_entries_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.ads_entries_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ads_entries_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.ads_entries_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary where the key is the reduced composition of the
 adsorbate entry and value is the entry itself.</p>
 <dl class="field-list simple">
@@ -14660,61 +14662,61 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.Nads_in_slab">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nads_in_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.Nads_in_slab" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nads_in_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.Nads_in_slab" title="Link to this definition"></a></dt>
 <dd><p>The TOTAL number of adsorbates in the slab on BOTH sides.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.Nsurfs_ads_in_slab">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nsurfs_ads_in_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.Nsurfs_ads_in_slab" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nsurfs_ads_in_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.Nsurfs_ads_in_slab" title="Link to this definition"></a></dt>
 <dd><p>The TOTAL number of adsorbed surfaces in the slab.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L140-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L140-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get dict which contains Slab Entry data.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.cleaned_up_slab">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cleaned_up_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.cleaned_up_slab" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cleaned_up_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.cleaned_up_slab" title="Link to this definition"></a></dt>
 <dd><p>A slab with the adsorbates removed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.create_slab_label">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">create_slab_label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.create_slab_label" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">create_slab_label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.create_slab_label" title="Link to this definition"></a></dt>
 <dd><p>A label (str) for this particular slab based on composition, coverage and Miller index.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.from_computed_structure_entry">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_computed_structure_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorbates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean_entry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L327-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.from_computed_structure_entry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_computed_structure_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorbates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean_entry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L327-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.from_computed_structure_entry" title="Link to this definition"></a></dt>
 <dd><p>Get SlabEntry from a ComputedStructureEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L276-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L276-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a SlabEntry by reading in an dictionary.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.get_monolayer">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_monolayer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.get_monolayer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_monolayer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.get_monolayer" title="Link to this definition"></a></dt>
 <dd><p>The primitive unit surface area density of the adsorbate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.get_unit_primitive_area">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_unit_primitive_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.get_unit_primitive_area" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_unit_primitive_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.get_unit_primitive_area" title="Link to this definition"></a></dt>
 <dd><p>The surface area of the adsorbed system per unit area of the primitive slab system.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.gibbs_binding_energy">
-<span class="sig-name descname"><span class="pre">gibbs_binding_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L152-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.gibbs_binding_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gibbs_binding_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L152-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.gibbs_binding_energy" title="Link to this definition"></a></dt>
 <dd><p>Get the adsorption energy or Gibbs binding energy of an adsorbate on a surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14727,13 +14729,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.surface_area">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.surface_area" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.surface_area" title="Link to this definition"></a></dt>
 <dd><p>Calculate the surface area of the slab.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.surface_energy">
-<span class="sig-name descname"><span class="pre">surface_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ucell_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_entries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L168-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.surface_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">surface_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ucell_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_entries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L168-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.surface_energy" title="Link to this definition"></a></dt>
 <dd><p>Calculates the surface energy of this SlabEntry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14760,7 +14762,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SurfaceEnergyPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_slab_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ucell_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_entries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L349-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SurfaceEnergyPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_slab_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ucell_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_entries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L349-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class used for generating plots to analyze the thermodynamics of surfaces
 of a material. Produces stability maps of different slab configurations,
@@ -14768,7 +14770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (future release), and Wulff shapes.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.all_slab_entries">
-<span class="sig-name descname"><span class="pre">all_slab_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.all_slab_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_slab_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.all_slab_entries" title="Link to this definition"></a></dt>
 <dd><p>Either a list of SlabEntry objects (note for a list, the
 SlabEntry must have the adsorbates and clean_entry parameter plugged in) or a Nested
 dictionary containing a list of entries for slab calculations as
@@ -14798,7 +14800,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_dict">
-<span class="sig-name descname"><span class="pre">color_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">color_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary of colors (r,g,b,a) when plotting surface energy stability.
 The keys are individual surface entries where clean surfaces have a solid color while
 the corresponding adsorbed surface will be transparent.</p>
@@ -14811,7 +14813,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ucell_entry">
-<span class="sig-name descname"><span class="pre">ucell_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ucell_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ucell_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ucell_entry" title="Link to this definition"></a></dt>
 <dd><p>ComputedStructureEntry of the bulk reference for
 this particular material.</p>
 <dl class="field-list simple">
@@ -14823,7 +14825,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ref_entries">
-<span class="sig-name descname"><span class="pre">ref_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ref_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ref_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ref_entries" title="Link to this definition"></a></dt>
 <dd><p>List of ComputedStructureEntries to be used for calculating chemical potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14834,7 +14836,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.facet_color_dict">
-<span class="sig-name descname"><span class="pre">facet_color_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.facet_color_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">facet_color_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.facet_color_dict" title="Link to this definition"></a></dt>
 <dd><p>Randomly generated dictionary of colors associated with each facet.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14871,7 +14873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.BE_vs_clean_SE">
-<span class="sig-name descname"><span class="pre">BE_vs_clean_SE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate_monolayer</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1092-L1139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.BE_vs_clean_SE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BE_vs_clean_SE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate_monolayer</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1092-L1139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.BE_vs_clean_SE" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>For each facet, plot the clean surface energy against the most</dt><dd><p>stable binding energy.</p>
 </dd>
@@ -14906,7 +14908,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.area_frac_vs_chempot_plot">
-<span class="sig-name descname"><span class="pre">area_frac_vs_chempot_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Symbol</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L541-L621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.area_frac_vs_chempot_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">area_frac_vs_chempot_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Symbol</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L541-L621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.area_frac_vs_chempot_plot" title="Link to this definition"></a></dt>
 <dd><p>1D plot. Plots the change in the area contribution
 of each facet as a function of chemical potential.</p>
 <dl class="field-list simple">
@@ -14936,7 +14938,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_plot_addons">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chempot_plot_addons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xrange</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_el</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1056-L1090"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_plot_addons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chempot_plot_addons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xrange</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_el</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1056-L1090"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_plot_addons" title="Link to this definition"></a></dt>
 <dd><p>Helper function to a chempot plot look nicer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14957,7 +14959,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma">
-<span class="sig-name descname"><span class="pre">chempot_vs_gamma</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_entry_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L896-L1017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chempot_vs_gamma</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_entry_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L896-L1017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Plots the surface energy as a function of chemical potential.</dt><dd><p>Each facet will be associated with its own distinct colors.
 Dashed lines will represent stoichiometries different from that
@@ -15002,7 +15004,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma_plot_one">
-<span class="sig-name descname"><span class="pre">chempot_vs_gamma_plot_one</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="pymatgen.analysis.surface_analysis.SlabEntry"><span class="pre">SlabEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Symbol</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L834-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma_plot_one" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chempot_vs_gamma_plot_one</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="pymatgen.analysis.surface_analysis.SlabEntry"><span class="pre">SlabEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Symbol</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L834-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma_plot_one" title="Link to this definition"></a></dt>
 <dd><p>Helper function to help plot the surface energy of a
 single SlabEntry as a function of chemical potential.</p>
 <dl class="field-list simple">
@@ -15032,7 +15034,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_palette_dict">
-<span class="sig-name descname"><span class="pre">color_palette_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.35</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L796-L832"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_palette_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">color_palette_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.35</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L796-L832"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_palette_dict" title="Link to this definition"></a></dt>
 <dd><p>Helper function to assign each facet a unique color using a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15049,7 +15051,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_stable_entry_at_u">
-<span class="sig-name descname"><span class="pre">get_stable_entry_at_u</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="pymatgen.analysis.surface_analysis.SlabEntry"><span class="pre">SlabEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L446-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_stable_entry_at_u" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_stable_entry_at_u</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="pymatgen.analysis.surface_analysis.SlabEntry"><span class="pre">SlabEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L446-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_stable_entry_at_u" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the entry corresponding to the most stable slab for a particular</dt><dd><p>facet at a specific chempot. We assume that surface energy is constant
 so all free variables must be set with delu_dict, otherwise they are
@@ -15079,7 +15081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_surface_equilibrium">
-<span class="sig-name descname"><span class="pre">get_surface_equilibrium</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L623-L664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_surface_equilibrium" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_surface_equilibrium</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L623-L664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_surface_equilibrium" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Takes in a list of SlabEntries and calculates the chemical potentials</dt><dd><p>at which all slabs in the list coexists simultaneously. Useful for
 building surface phase diagrams. Note that to solve for x equations
@@ -15111,7 +15113,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.monolayer_vs_BE">
-<span class="sig-name descname"><span class="pre">monolayer_vs_BE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plot_eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1019-L1054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.monolayer_vs_BE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">monolayer_vs_BE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plot_eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1019-L1054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.monolayer_vs_BE" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Plots the binding energy as a function of monolayers (ML), i.e.</dt><dd><p>the fractional area adsorbate density for all facets. For each
 facet at a specific monolayer, only plot the lowest binding energy.</p>
@@ -15133,7 +15135,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.set_all_variables">
-<span class="sig-name descname"><span class="pre">set_all_variables</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1279-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.set_all_variables" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_all_variables</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1279-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.set_all_variables" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Set all chemical potential values and returns a dictionary where</dt><dd><p>the key is a sympy Symbol and the value is a float (chempot).</p>
 </dd>
@@ -15156,7 +15158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.stable_u_range_dict">
-<span class="sig-name descname"><span class="pre">stable_u_range_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dmu_at_0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_se_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L666-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.stable_u_range_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">stable_u_range_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dmu_at_0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_se_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L666-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.stable_u_range_dict" title="Link to this definition"></a></dt>
 <dd><p>Creates a dictionary where each entry is a key pointing to a
 chemical potential range where the surface of that entry is stable.
 Does so by enumerating through all possible solutions (intersect)
@@ -15192,7 +15194,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.surface_chempot_range_map">
-<span class="sig-name descname"><span class="pre">surface_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ranges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unphysical_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1141-L1277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.surface_chempot_range_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">surface_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ranges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unphysical_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1141-L1277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.surface_chempot_range_map" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Adapted from the get_chempot_range_map() method in the PhaseDiagram</dt><dd><p>class. Plot the chemical potential range map based on surface
 energy stability. Currently works only for 2-component PDs. At
@@ -15232,7 +15234,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.wulff_from_chempot">
-<span class="sig-name descname"><span class="pre">wulff_from_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.wulff.WulffShape" title="pymatgen.analysis.wulff.WulffShape"><span class="pre">WulffShape</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L499-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.wulff_from_chempot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wulff_from_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.wulff.WulffShape" title="pymatgen.analysis.wulff.WulffShape"><span class="pre">WulffShape</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L499-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.wulff_from_chempot" title="Link to this definition"></a></dt>
 <dd><p>Method to get the Wulff shape at a specific chemical potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15259,13 +15261,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WorkFunctionAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">locpot_along_c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1335-L1601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WorkFunctionAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">locpot_along_c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1335-L1601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class used for calculating the work function from a slab model and
 visualizing the behavior of the local potential along the slab.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15276,7 +15278,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.locpot_along_c">
-<span class="sig-name descname"><span class="pre">locpot_along_c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.locpot_along_c" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">locpot_along_c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.locpot_along_c" title="Link to this definition"></a></dt>
 <dd><p>Local potential in eV along points along the c axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15287,7 +15289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.vacuum_locpot">
-<span class="sig-name descname"><span class="pre">vacuum_locpot</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.vacuum_locpot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vacuum_locpot</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.vacuum_locpot" title="Link to this definition"></a></dt>
 <dd><p>The maximum local potential along the c direction for the slab model,
 i.e. the potential at the vacuum.</p>
 <dl class="field-list simple">
@@ -15299,7 +15301,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.work_function">
-<span class="sig-name descname"><span class="pre">work_function</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.work_function" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">work_function</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.work_function" title="Link to this definition"></a></dt>
 <dd><p>The minimum energy needed to move an electron from the surface to infinity.
 Defined as the difference between the potential at the vacuum and the Fermi energy.</p>
 <dl class="field-list simple">
@@ -15311,7 +15313,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.slab">
-<span class="sig-name descname"><span class="pre">slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.slab" title="Link to this definition"></a></dt>
 <dd><p>The slab structure model.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15322,7 +15324,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.along_c">
-<span class="sig-name descname"><span class="pre">along_c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.along_c" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">along_c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.along_c" title="Link to this definition"></a></dt>
 <dd><p>Points along the c direction with same increments as the locpot in the c axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15333,7 +15335,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_locpot">
-<span class="sig-name descname"><span class="pre">ave_locpot</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_locpot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ave_locpot</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_locpot" title="Link to this definition"></a></dt>
 <dd><p>Mean of the minimum and maximum (vacuum) locpot along c.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15344,7 +15346,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.sorted_sites">
-<span class="sig-name descname"><span class="pre">sorted_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.sorted_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sorted_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.sorted_sites" title="Link to this definition"></a></dt>
 <dd><p>List of sites from the slab sorted along the c direction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15355,7 +15357,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_bulk_p">
-<span class="sig-name descname"><span class="pre">ave_bulk_p</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_bulk_p" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ave_bulk_p</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_bulk_p" title="Link to this definition"></a></dt>
 <dd><p>The average locpot of the slab region along the c direction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15381,7 +15383,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.from_files">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">locpot_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outcar_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1578-L1601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.from_files" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">locpot_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outcar_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1578-L1601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.from_files" title="Link to this definition"></a></dt>
 <dd><p>Initialize a WorkFunctionAnalyzer from POSCAR, LOCPOT, and OUTCAR files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15405,7 +15407,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_labels">
-<span class="sig-name descname"><span class="pre">get_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1475-L1548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1475-L1548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_labels" title="Link to this definition"></a></dt>
 <dd><p>Handles the optional labelling of the plot with relevant quantities.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15420,7 +15422,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_locpot_along_slab_plot">
-<span class="sig-name descname"><span class="pre">get_locpot_along_slab_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1422-L1473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_locpot_along_slab_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_locpot_along_slab_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1422-L1473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_locpot_along_slab_plot" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get a plot of the local potential (eV) vs the</dt><dd><p>position along the c axis of the slab model (Ang).</p>
 </dd>
@@ -15441,7 +15443,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.is_converged">
-<span class="sig-name descname"><span class="pre">is_converged</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_points_frac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0025</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1550-L1576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.is_converged" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_converged</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_points_frac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0025</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1550-L1576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.is_converged" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>A well converged work function should have a flat electrostatic</dt><dd><p>potential within some distance (min_point) about where the peak
 electrostatic potential is found along the c direction of the
@@ -15466,7 +15468,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.entry_dict_from_list">
-<span class="sig-name descname"><span class="pre">entry_dict_from_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_slab_entries</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1306-L1332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.entry_dict_from_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entry_dict_from_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_slab_entries</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1306-L1332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.entry_dict_from_list" title="Link to this definition"></a></dt>
 <dd><p>Converts a list of SlabEntry to an appropriate dictionary. It is
 assumed that if there is no adsorbate, then it is a clean SlabEntry
 and that adsorbed SlabEntry has the clean_entry parameter set.</p>
@@ -15490,7 +15492,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.sub_chempots">
-<span class="sig-name descname"><span class="pre">sub_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gamma_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/surface_analysis.py#L1889-L1914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.sub_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sub_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gamma_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/surface_analysis.py#L1889-L1914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.sub_chempots" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Uses dot product of numpy array to sub chemical potentials</dt><dd><p>into the surface grand potential. This is much faster
 than using the subs function in sympy.</p>
@@ -15517,7 +15519,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>A module to perform experimental thermochemical data analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.thermochemistry.ThermoData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermoData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpdname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phaseinfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formula</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(298,</span> <span class="pre">298)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/thermochemistry.py#L22-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermoData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpdname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phaseinfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formula</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(298,</span> <span class="pre">298)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/thermochemistry.py#L22-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Container for experimental thermo-chemical data.</p>
 <dl class="field-list simple">
@@ -15545,13 +15547,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.thermochemistry.ThermoData.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/thermochemistry.py#L91-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/thermochemistry.py#L91-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.thermochemistry.ThermoData.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/thermochemistry.py#L70-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/thermochemistry.py#L70-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -15573,7 +15575,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This allows the usage and customization in Python.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NEBAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spline_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/transition_state.py#L29-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NEBAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spline_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/transition_state.py#L29-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An NEBAnalysis class.</p>
 <p>Initialize an NEBAnalysis from the cumulative root mean squared distances
@@ -15595,7 +15597,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/transition_state.py#L278-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/transition_state.py#L278-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dict representation of NEBAnalysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -15606,7 +15608,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.from_dir">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_dirs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/transition_state.py#L204-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.from_dir" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_dirs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/transition_state.py#L204-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.from_dir" title="Link to this definition"></a></dt>
 <dd><p>Initialize a NEBAnalysis object from a directory of a NEB run.
 Note that OUTCARs must be present in all image directories. For the
 terminal OUTCARs from relaxation calculations, you can specify the
@@ -15647,7 +15649,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.from_outcars">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outcars</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/transition_state.py#L86-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.from_outcars" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outcars</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/transition_state.py#L86-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.from_outcars" title="Link to this definition"></a></dt>
 <dd><p>Initialize an NEBAnalysis from Outcar and Structure objects. Use
 the static constructors, e.g. from_dir instead if you
 prefer to have these automatically generated from a directory of NEB
@@ -15669,7 +15671,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.get_extrema">
-<span class="sig-name descname"><span class="pre">get_extrema</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normalize_rxn_coordinate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/transition_state.py#L135-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.get_extrema" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_extrema</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normalize_rxn_coordinate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/transition_state.py#L135-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.get_extrema" title="Link to this definition"></a></dt>
 <dd><p>Get the positions of the extrema along the MEP. Both local
 minimums and maximums are returned.</p>
 <dl class="field-list simple">
@@ -15688,7 +15690,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normalize_rxn_coordinate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_barrier</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/transition_state.py#L159-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normalize_rxn_coordinate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_barrier</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/transition_state.py#L159-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get an NEB plot. Uses Henkelman’s approach of spline fitting
 each section of the reaction path based on tangent force and energies.</p>
 <dl class="field-list simple">
@@ -15710,7 +15712,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.setup_spline">
-<span class="sig-name descname"><span class="pre">setup_spline</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spline_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/transition_state.py#L60-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.setup_spline" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_spline</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spline_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/transition_state.py#L60-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.setup_spline" title="Link to this definition"></a></dt>
 <dd><p>Setup of the options for the spline interpolation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15725,7 +15727,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.combine_neb_plots">
-<span class="sig-name descname"><span class="pre">combine_neb_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neb_analyses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arranged_neb_analyses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse_plot</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/transition_state.py#L295-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.combine_neb_plots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">combine_neb_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neb_analyses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arranged_neb_analyses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse_plot</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/transition_state.py#L295-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.combine_neb_plots" title="Link to this definition"></a></dt>
 <dd><p>neb_analyses: a list of NEBAnalysis objects.</p>
 <p>arranged_neb_analyses: The code connects two end points with the
 smallest-energy difference. If all end points have very close energies, it’s
@@ -15759,7 +15761,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (2016). Surface energies of elemental crystals. Scientific Data.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffFacet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WulffFacet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_surf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal_pt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dual_pt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_ind_orig</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/wulff.py#L72-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffFacet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WulffFacet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_surf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal_pt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dual_pt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_ind_orig</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/wulff.py#L72-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffFacet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Helper container for each Wulff plane.</p>
 <dl class="field-list simple">
@@ -15779,7 +15781,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WulffShape</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_surf_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/wulff.py#L97-L750"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WulffShape</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_surf_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/wulff.py#L97-L750"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate Wulff Shape from list of miller index and surface energies,
 with given conventional unit cell.
@@ -15797,7 +15799,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.debug">
-<span class="sig-name descname"><span class="pre">debug</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.debug" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">debug</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.debug" title="Link to this definition"></a></dt>
 <dd><p>Whether to print debug information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15808,7 +15810,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.alpha">
-<span class="sig-name descname"><span class="pre">alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.alpha" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.alpha" title="Link to this definition"></a></dt>
 <dd><p>Transparency of the Wulff shape.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15819,7 +15821,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.color_set">
-<span class="sig-name descname"><span class="pre">color_set</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.color_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">color_set</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.color_set" title="Link to this definition"></a></dt>
 <dd><p>colors to use for facets.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15830,7 +15832,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.grid_off">
-<span class="sig-name descname"><span class="pre">grid_off</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.grid_off" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">grid_off</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.grid_off" title="Link to this definition"></a></dt>
 <dd><p>Whether to turn off the grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15841,7 +15843,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.axis_off">
-<span class="sig-name descname"><span class="pre">axis_off</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.axis_off" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">axis_off</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.axis_off" title="Link to this definition"></a></dt>
 <dd><p>Whether to turn off the axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15852,7 +15854,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.show_area">
-<span class="sig-name descname"><span class="pre">show_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.show_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.show_area" title="Link to this definition"></a></dt>
 <dd><p>Whether to show the area of each facet.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15863,7 +15865,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.off_color">
-<span class="sig-name descname"><span class="pre">off_color</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.off_color" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">off_color</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.off_color" title="Link to this definition"></a></dt>
 <dd><p>Color of facets not on the Wulff shape.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15874,7 +15876,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.structure" title="Link to this definition"></a></dt>
 <dd><p>Input conventional unit cell (with H) from lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15885,7 +15887,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.miller_list">
-<span class="sig-name descname"><span class="pre">miller_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">miller_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_list" title="Link to this definition"></a></dt>
 <dd><p>input Miller indices, for hcp in the form of hkil.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15896,7 +15898,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.hkl_list">
-<span class="sig-name descname"><span class="pre">hkl_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.hkl_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hkl_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.hkl_list" title="Link to this definition"></a></dt>
 <dd><p>Modified Miller indices in the same order as input_miller.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15907,7 +15909,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.e_surf_list">
-<span class="sig-name descname"><span class="pre">e_surf_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.e_surf_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">e_surf_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.e_surf_list" title="Link to this definition"></a></dt>
 <dd><p>input surface energies in the same order as input_miller.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15918,7 +15920,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.lattice">
-<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.lattice" title="Link to this definition"></a></dt>
 <dd><p>Input lattice for the conventional unit cell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15929,7 +15931,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.facets">
-<span class="sig-name descname"><span class="pre">facets</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.facets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">facets</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.facets" title="Link to this definition"></a></dt>
 <dd><p>WulffFacet objects considering symmetry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15940,7 +15942,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.dual_cv_simp">
-<span class="sig-name descname"><span class="pre">dual_cv_simp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.dual_cv_simp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dual_cv_simp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.dual_cv_simp" title="Link to this definition"></a></dt>
 <dd><p>Simplices from the dual convex hull (dual_pt).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15951,7 +15953,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.wulff_pt_list">
-<span class="sig-name descname"><span class="pre">wulff_pt_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.wulff_pt_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wulff_pt_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.wulff_pt_list" title="Link to this definition"></a></dt>
 <dd><p>Wulff points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15962,7 +15964,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.wulff_cv_simp">
-<span class="sig-name descname"><span class="pre">wulff_cv_simp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.wulff_cv_simp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wulff_cv_simp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.wulff_cv_simp" title="Link to this definition"></a></dt>
 <dd><p>Simplices from the convex hull of wulff_pt_list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15973,7 +15975,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.on_wulff">
-<span class="sig-name descname"><span class="pre">on_wulff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.on_wulff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">on_wulff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.on_wulff" title="Link to this definition"></a></dt>
 <dd><p>List for all input_miller, True if on the Wulff shape.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15984,7 +15986,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.color_area">
-<span class="sig-name descname"><span class="pre">color_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.color_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">color_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.color_area" title="Link to this definition"></a></dt>
 <dd><p>List for all input_miller, total area on the Wulff shape, off_wulff = 0.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15995,7 +15997,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.miller_area">
-<span class="sig-name descname"><span class="pre">miller_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">miller_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_area" title="Link to this definition"></a></dt>
 <dd><p>Dictionary of Miller indices and their corresponding areas.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -16016,21 +16018,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.anisotropy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anisotropy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.anisotropy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anisotropy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.anisotropy" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: Coefficient of Variation from weighted surface energy. The ideal sphere is 0.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.area_fraction_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">area_fraction_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.area_fraction_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">area_fraction_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.area_fraction_dict" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 dict: {hkl: area_hkl/total area on wulff}.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.effective_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">effective_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.effective_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">effective_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.effective_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius of the WulffShape (in Angstroms) when the WulffShape is approximated as a sphere.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -16044,13 +16046,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.get_line_in_facet">
-<span class="sig-name descname"><span class="pre">get_line_in_facet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">facet</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/wulff.py#L315-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_line_in_facet" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_line_in_facet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">facet</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/wulff.py#L315-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_line_in_facet" title="Link to this definition"></a></dt>
 <dd><p>Get the sorted pts in a facet used to draw a line.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">color_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PuBu'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grid_off</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_off</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">off_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'red'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bar_pos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.75,</span> <span class="pre">0.15,</span> <span class="pre">0.05,</span> <span class="pre">0.65)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bar_on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units_in_JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aspect_ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(8,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/wulff.py#L342-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">color_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PuBu'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grid_off</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_off</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">off_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'red'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bar_pos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.75,</span> <span class="pre">0.15,</span> <span class="pre">0.05,</span> <span class="pre">0.65)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bar_on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units_in_JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aspect_ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(8,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/wulff.py#L342-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get the Wulff shape plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -16096,7 +16098,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.get_plotly">
-<span class="sig-name descname"><span class="pre">get_plotly</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">color_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PuBu'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">off_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'red'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units_in_JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/wulff.py#L483-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_plotly" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plotly</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">color_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PuBu'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">off_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'red'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units_in_JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/wulff.py#L483-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_plotly" title="Link to this definition"></a></dt>
 <dd><p>Get the Wulff shape as a plotly Figure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -16131,7 +16133,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.miller_area_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">miller_area_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_area_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">miller_area_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_area_dict" title="Link to this definition"></a></dt>
 <dd><p>area_hkl on wulff}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -16142,7 +16144,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.miller_energy_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">miller_energy_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_energy_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">miller_energy_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_energy_dict" title="Link to this definition"></a></dt>
 <dd><p>surface energy_hkl}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -16153,7 +16155,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.shape_factor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">shape_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.shape_factor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">shape_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.shape_factor" title="Link to this definition"></a></dt>
 <dd><p>Determine the critical nucleus size.
 A large shape factor indicates great anisotropy.
 See Ballufi, R. W., Allen, S. M. &amp; Carter, W. C. Kinetics</p>
@@ -16172,7 +16174,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/wulff.py#L306-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/wulff.py#L306-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.show" title="Link to this definition"></a></dt>
 <dd><p>Show the Wulff plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -16186,27 +16188,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.surface_area">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.surface_area" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.surface_area" title="Link to this definition"></a></dt>
 <dd><p>Total surface area of Wulff shape.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.tot_corner_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tot_corner_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.tot_corner_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tot_corner_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.tot_corner_sites" title="Link to this definition"></a></dt>
 <dd><p>The number of vertices in the convex hull.
 Useful for identifying catalytically active sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.tot_edges">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tot_edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.tot_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tot_edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.tot_edges" title="Link to this definition"></a></dt>
 <dd><p>The number of edges in the convex hull.
 Useful for identifying catalytically active sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.total_surface_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_surface_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.total_surface_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_surface_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.total_surface_energy" title="Link to this definition"></a></dt>
 <dd><p>Total surface energy of the Wulff shape.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -16220,13 +16222,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.volume" title="Link to this definition"></a></dt>
 <dd><p>Volume of the Wulff shape.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.weighted_surface_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weighted_surface_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.weighted_surface_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weighted_surface_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.weighted_surface_energy" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 sum(surface_energy_hkl * area_hkl)/ sum(area_hkl).</p>
 </dd></dl>
@@ -16235,7 +16237,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.get_tri_area">
-<span class="sig-name descname"><span class="pre">get_tri_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pts</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/wulff.py#L58-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.get_tri_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_tri_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pts</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/wulff.py#L58-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.get_tri_area" title="Link to this definition"></a></dt>
 <dd><p>Given a list of coords for 3 points,
 Compute the area of this triangle.</p>
 <dl class="field-list simple">
@@ -16247,7 +16249,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.hkl_tuple_to_str">
-<span class="sig-name descname"><span class="pre">hkl_tuple_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hkl</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/wulff.py#L47-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.hkl_tuple_to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hkl_tuple_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hkl</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/wulff.py#L47-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.hkl_tuple_to_str" title="Link to this definition"></a></dt>
 <dd><p>Prepare for display on plots “(hkl)” for surfaces.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -16276,7 +16278,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This version contains all detailed information for all orbitals.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XPS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/xps.py#L74-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XPS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/xps.py#L74-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
 <p>An X-ray photoelectron spectra.</p>
 <dl class="field-list simple">
@@ -16295,17 +16297,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Binding</span> <span class="pre">Energy</span> <span class="pre">(eV)'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/xps.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Binding</span> <span class="pre">Energy</span> <span class="pre">(eV)'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/xps.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/xps.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/xps.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS.from_dos">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/xps.py#L80-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.from_dos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/xps.py#L80-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.from_dos" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
diff --git a/docs/pymatgen.analysis.interfaces.html b/docs/pymatgen.analysis.interfaces.html
index 9bf84229058..66a54fc8471 100644
--- a/docs/pymatgen.analysis.interfaces.html
+++ b/docs/pymatgen.analysis.interfaces.html
@@ -1,13 +1,15 @@
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+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
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-  <title>pymatgen.analysis.interfaces package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.interfaces package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
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+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
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+        <script src="assets/documentation_options.js?v=2b050b87"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -145,7 +147,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to store, generate, and manipulate material interfaces.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CoherentInterfaceBuilder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">substrate_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zslgen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="pymatgen.analysis.interfaces.zsl.ZSLGenerator"><span class="pre">ZSLGenerator</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">termination_ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_out_sym_slabs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L24-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CoherentInterfaceBuilder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">substrate_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zslgen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="pymatgen.analysis.interfaces.zsl.ZSLGenerator"><span class="pre">ZSLGenerator</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">termination_ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_out_sym_slabs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L24-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class constructs the coherent interfaces between two crystalline slabs
 Coherency is defined by matching lattices not sub-planes.</p>
@@ -167,7 +169,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces">
-<span class="sig-name descname"><span class="pre">get_interfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">termination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_layers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.interface.Interface" title="pymatgen.core.interface.Interface"><span class="pre">Interface</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L172-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">termination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_layers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.interface.Interface" title="pymatgen.core.interface.Interface"><span class="pre">Interface</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L172-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces" title="Link to this definition"></a></dt>
 <dd><p>Generate interface structures given the film and substrate structure
 as well as the desired terminations.</p>
 <dl class="field-list simple">
@@ -191,20 +193,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d">
-<span class="sig-name descname"><span class="pre">from_2d_to_3d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L314-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">from_2d_to_3d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L314-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d" title="Link to this definition"></a></dt>
 <dd><p>Convert a 2D matrix to a 3D matrix.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform">
-<span class="sig-name descname"><span class="pre">get_2d_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L306-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_2d_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L306-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform" title="Link to this definition"></a></dt>
 <dd><p>Gets a 2d transformation matrix
 that converts start to end.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d">
-<span class="sig-name descname"><span class="pre">get_rot_3d_for_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_matrix</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L283-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rot_3d_for_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_matrix</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L283-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d" title="Link to this definition"></a></dt>
 <dd><p>Find transformation matrix that will rotate and strain the film to the substrate while preserving the c-axis.</p>
 </dd></dl>
 
@@ -214,7 +216,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to identify optimal substrates for film growth.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstrateAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_max_miller</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_max_miller</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L87-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstrateAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_max_miller</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_max_miller</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L87-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="pymatgen.analysis.interfaces.zsl.ZSLGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">ZSLGenerator</span></code></a></p>
 <p>This class applies a set of search criteria to identify suitable
 substrates for film growth. It first uses a topological search by Zur
@@ -237,7 +239,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">elasticity_tensor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lowest</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L151-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">elasticity_tensor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lowest</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L151-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate" title="Link to this definition"></a></dt>
 <dd><p>Find all topological matches for the substrate and calculates elastic
 strain energy and total energy for the film if elasticity tensor and
 ground state energy are provided:</p>
@@ -262,7 +264,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors">
-<span class="sig-name descname"><span class="pre">generate_surface_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L113-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_surface_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L113-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors" title="Link to this definition"></a></dt>
 <dd><p>Generate the film/substrate slab combinations for a set of given
 miller indices.</p>
 <dl class="field-list simple">
@@ -283,51 +285,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstrateMatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.strain.Strain" title="pymatgen.analysis.elasticity.strain.Strain"><span class="pre">Strain</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">von_mises_strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elastic_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L20-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstrateMatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.strain.Strain" title="pymatgen.analysis.elasticity.strain.Strain"><span class="pre">Strain</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">von_mises_strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elastic_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L20-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="pymatgen.analysis.interfaces.zsl.ZSLMatch"><code class="xref py py-class docutils literal notranslate"><span class="pre">ZSLMatch</span></code></a></p>
 <p>A substrate match building on the Zur and McGill algorithm. This match class includes the miller
 planes of the film and substrate the full strain tensor, the Von Mises strain, the ground state
 energy if provided, and the elastic energy.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy">
-<span class="sig-name descname"><span class="pre">elastic_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elastic_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller">
-<span class="sig-name descname"><span class="pre">film_miller</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">film_miller</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_zsl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="pymatgen.analysis.interfaces.zsl.ZSLMatch"><span class="pre">ZSLMatch</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elasticity_tensor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L35-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_zsl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="pymatgen.analysis.interfaces.zsl.ZSLMatch"><span class="pre">ZSLMatch</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elasticity_tensor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L35-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl" title="Link to this definition"></a></dt>
 <dd><p>Generate a substrate match from a ZSL match plus metadata.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy">
-<span class="sig-name descname"><span class="pre">ground_state_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ground_state_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain">
-<span class="sig-name descname"><span class="pre">strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.strain.Strain" title="pymatgen.analysis.elasticity.strain.Strain"><span class="pre">Strain</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.strain.Strain" title="pymatgen.analysis.elasticity.strain.Strain"><span class="pre">Strain</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller">
-<span class="sig-name descname"><span class="pre">substrate_miller</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substrate_miller</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy" title="Link to this definition"></a></dt>
 <dd><p>Total energy of this match.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain">
-<span class="sig-name descname"><span class="pre">von_mises_strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">von_mises_strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -338,7 +340,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements the Zur and McGill lattice matching algorithm.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZSLGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_area_ratio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.09</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bidirectional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L62-L217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZSLGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_area_ratio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.09</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bidirectional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L62-L217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This class generate matching interface super lattices based on the methodology
 of lattice vector matching for heterostructural interfaces proposed by
@@ -377,7 +379,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets">
-<span class="sig-name descname"><span class="pre">generate_sl_transformation_sets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L111-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_sl_transformation_sets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L111-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets" title="Link to this definition"></a></dt>
 <dd><p>Generate transformation sets for film/substrate pair given the
 area of the unit cell area for the film and substrate. The
 transformation sets map the film and substrate unit cells to super
@@ -404,7 +406,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations">
-<span class="sig-name descname"><span class="pre">get_equiv_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L146-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equiv_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L146-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations" title="Link to this definition"></a></dt>
 <dd><p>Applies the transformation_sets to the film and substrate vectors
 to generate super-lattices and checks if they matches.
 Returns all matching vectors sets.</p>
@@ -429,7 +431,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZSLMatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L19-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZSLMatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L19-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A match from the Zur and McGill Algorithm. The super_lattice vectors are listed
 as _sl_vectors. These are reduced according to the algorithm in the paper which
@@ -437,57 +439,57 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 the appropriate transformation matrix.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors">
-<span class="sig-name descname"><span class="pre">film_sl_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">film_sl_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation">
-<span class="sig-name descname"><span class="pre">film_transformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">film_transformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors">
-<span class="sig-name descname"><span class="pre">film_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">film_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">match_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">match_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area" title="Link to this definition"></a></dt>
 <dd><p>The area of the match between the substrate and film super lattice vectors.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">match_transformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">match_transformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation" title="Link to this definition"></a></dt>
 <dd><p>The transformation matrix to convert the film super lattice vectors to the substrate.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors">
-<span class="sig-name descname"><span class="pre">substrate_sl_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substrate_sl_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation">
-<span class="sig-name descname"><span class="pre">substrate_transformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substrate_transformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors">
-<span class="sig-name descname"><span class="pre">substrate_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substrate_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.fast_norm">
-<span class="sig-name descname"><span class="pre">fast_norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L263-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.fast_norm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fast_norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L263-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.fast_norm" title="Link to this definition"></a></dt>
 <dd><p>Much faster variant of numpy linalg norm.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices">
-<span class="sig-name descname"><span class="pre">gen_sl_transform_matrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">area_multiple</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L220-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gen_sl_transform_matrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">area_multiple</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L220-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices" title="Link to this definition"></a></dt>
 <dd><p>Generates the transformation matrices that convert a set of 2D
 vectors into a super lattice of integer area multiple as proven
 in Cassels:</p>
@@ -512,13 +514,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.get_factors">
-<span class="sig-name descname"><span class="pre">get_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L313-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.get_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L313-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.get_factors" title="Link to this definition"></a></dt>
 <dd><p>Generate all factors of n.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.is_same_vectors">
-<span class="sig-name descname"><span class="pre">is_same_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec_set1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec_set2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bidirectional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L345-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.is_same_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_same_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec_set1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec_set2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bidirectional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L345-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.is_same_vectors" title="Link to this definition"></a></dt>
 <dd><p>Determine if two sets of vectors are the same within length and angle
 tolerances
 :param vec_set1: an array of two vectors
@@ -529,14 +531,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.reduce_vectors">
-<span class="sig-name descname"><span class="pre">reduce_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L287-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.reduce_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reduce_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L287-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.reduce_vectors" title="Link to this definition"></a></dt>
 <dd><p>Generate independent and unique basis vectors based on the
 methodology of Zur and McGill.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.rel_angle">
-<span class="sig-name descname"><span class="pre">rel_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec_set1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec_set2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L251-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.rel_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rel_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec_set1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec_set2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L251-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.rel_angle" title="Link to this definition"></a></dt>
 <dd><p>Calculate the relative angle between two vector sets.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -550,19 +552,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.rel_strain">
-<span class="sig-name descname"><span class="pre">rel_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L245-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.rel_strain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rel_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L245-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.rel_strain" title="Link to this definition"></a></dt>
 <dd><p>Calculate relative strain between two vectors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.vec_angle">
-<span class="sig-name descname"><span class="pre">vec_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L273-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.vec_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vec_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L273-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.vec_angle" title="Link to this definition"></a></dt>
 <dd><p>Calculate angle between two vectors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.vec_area">
-<span class="sig-name descname"><span class="pre">vec_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/interfaces/zsl.py#L281-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.vec_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vec_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/interfaces/zsl.py#L281-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.vec_area" title="Link to this definition"></a></dt>
 <dd><p>Area of lattice plane defined by two vectors.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.analysis.magnetism.html b/docs/pymatgen.analysis.magnetism.html
index 960b38dd00f..4644479fdde 100644
--- a/docs/pymatgen.analysis.magnetism.html
+++ b/docs/pymatgen.analysis.magnetism.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.magnetism package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.magnetism package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.magnetism.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -179,7 +181,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (e.g. Structures with associated magmom tags).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CollinearMagneticStructureAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_magmom_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode" title="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode"><span class="pre">OverwriteMagmomMode</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OverwriteMagmomMode.none</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detect_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">set_net_positive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold_nonmag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L73-L582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CollinearMagneticStructureAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_magmom_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode" title="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode"><span class="pre">OverwriteMagmomMode</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OverwriteMagmomMode.none</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detect_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">set_net_positive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold_nonmag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L73-L582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class which provides a few helpful methods to analyze
 collinear magnetic structures.</p>
@@ -240,7 +242,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info">
-<span class="sig-name descname"><span class="pre">get_exchange_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L511-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_exchange_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L511-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info" title="Link to this definition"></a></dt>
 <dd><p>Get the information on the symmetry of the Hamiltonian
 describing the exchange energy of the system, taking into
 account relative direction of magnetic moments but not their
@@ -264,7 +266,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure">
-<span class="sig-name descname"><span class="pre">get_ferromagnetic_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L373-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ferromagnetic_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L373-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with all magnetic moments positive
 or zero.</p>
 <dl class="field-list simple">
@@ -280,7 +282,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure">
-<span class="sig-name descname"><span class="pre">get_nonmagnetic_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L355-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nonmagnetic_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L355-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure without magnetic moments defined.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -295,7 +297,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms">
-<span class="sig-name descname"><span class="pre">get_structure_with_only_magnetic_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L336-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_only_magnetic_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L336-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with only magnetic atoms present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -310,26 +312,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin">
-<span class="sig-name descname"><span class="pre">get_structure_with_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L326-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L326-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with species decorated with spin values instead
 of using magmom site properties.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_magnetic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_magnetic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic" title="Link to this definition"></a></dt>
 <dd><p>Convenience property, returns True if any non-zero magmoms present.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magmoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magmoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms" title="Link to this definition"></a></dt>
 <dd><p>Convenience property, returns magmoms as a numpy array.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magnetic_species_and_magmoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magnetic_species_and_magmoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms" title="Link to this definition"></a></dt>
 <dd><p>A dict of magnetic species and the magnitude of
 their associated magmoms. Will return a list if there are
 multiple magmoms per species.</p>
@@ -342,7 +344,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering">
-<span class="sig-name descname"><span class="pre">matches_ordering</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L533-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">matches_ordering</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L533-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering" title="Link to this definition"></a></dt>
 <dd><p>Compares the magnetic orderings of one structure with another.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -359,13 +361,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number_of_magnetic_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number_of_magnetic_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites" title="Link to this definition"></a></dt>
 <dd><p>Number of magnetic sites present in structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites">
-<span class="sig-name descname"><span class="pre">number_of_unique_magnetic_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L450-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">number_of_unique_magnetic_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L450-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -384,7 +386,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ordering</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="pymatgen.analysis.magnetism.analyzer.Ordering"><span class="pre">Ordering</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ordering</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="pymatgen.analysis.magnetism.analyzer.Ordering"><span class="pre">Ordering</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering" title="Link to this definition"></a></dt>
 <dd><p>Apply heuristics to return a magnetic ordering for a collinear
 magnetic structure. Result is not guaranteed to be correct, just a best
 guess. Tolerance for minimum total magnetization to be considered
@@ -407,13 +409,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_magnetic_specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_magnetic_specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie" title="Link to this definition"></a></dt>
 <dd><p>Specie-&gt;Species rename. Used to maintain backwards compatibility.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_magnetic_species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_magnetic_species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species" title="Link to this definition"></a></dt>
 <dd><p>Equivalent to Structure.types_of_specie but only returns magnetic species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -429,18 +431,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticDeformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticDeformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L1057-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticDeformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L1057-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of MagneticDeformation(deformation, type)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation">
-<span class="sig-name descname"><span class="pre">deformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">deformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type">
-<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -448,7 +450,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticStructureEnumerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('ferromagnetic',</span> <span class="pre">'antiferromagnetic')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">automatic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_by_symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformation_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L585-L1054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticStructureEnumerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('ferromagnetic',</span> <span class="pre">'antiferromagnetic')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">automatic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_by_symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformation_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L585-L1054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Combines MagneticStructureAnalyzer and MagOrderingTransformation to
 automatically generate a set of transformations for a given structure
@@ -481,83 +483,83 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies">
-<span class="sig-name descname"><span class="pre">available_strategies</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('ferromagnetic',</span> <span class="pre">'antiferromagnetic',</span> <span class="pre">'ferrimagnetic_by_motif',</span> <span class="pre">'ferrimagnetic_by_species',</span> <span class="pre">'antiferromagnetic_by_motif',</span> <span class="pre">'nonmagnetic')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">available_strategies</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('ferromagnetic',</span> <span class="pre">'antiferromagnetic',</span> <span class="pre">'ferrimagnetic_by_motif',</span> <span class="pre">'ferrimagnetic_by_species',</span> <span class="pre">'antiferromagnetic_by_motif',</span> <span class="pre">'nonmagnetic')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ordering</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L50-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ordering</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L50-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enumeration defining possible magnetic orderings.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.AFM">
-<span class="sig-name descname"><span class="pre">AFM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AFM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.AFM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AFM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AFM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.AFM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.FM">
-<span class="sig-name descname"><span class="pre">FM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'FM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'FM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.FiM">
-<span class="sig-name descname"><span class="pre">FiM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'FiM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FiM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FiM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'FiM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FiM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.NM">
-<span class="sig-name descname"><span class="pre">NM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'NM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.NM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'NM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.NM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.Unknown">
-<span class="sig-name descname"><span class="pre">Unknown</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Unknown'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.Unknown" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Unknown</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Unknown'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.Unknown" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OverwriteMagmomMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L61-L70"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OverwriteMagmomMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L61-L70"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enumeration defining different modes for analyzer.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none">
-<span class="sig-name descname"><span class="pre">none</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'none'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">none</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'none'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'normalize'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'normalize'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all">
-<span class="sig-name descname"><span class="pre">replace_all</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'replace_all'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace_all</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'replace_all'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all_if_undefined">
-<span class="sig-name descname"><span class="pre">replace_all_if_undefined</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'replace_all_if_undefined'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all_if_undefined" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace_all_if_undefined</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'replace_all_if_undefined'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all_if_undefined" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign">
-<span class="sig-name descname"><span class="pre">respect_sign</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'respect_sign'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">respect_sign</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'respect_sign'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zeros">
-<span class="sig-name descname"><span class="pre">respect_zeros</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'respect_zeros'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zeros" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">respect_zeros</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'respect_zeros'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zeros" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.magnetic_deformation">
-<span class="sig-name descname"><span class="pre">magnetic_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_A</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_B</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation" title="pymatgen.analysis.magnetism.analyzer.MagneticDeformation"><span class="pre">MagneticDeformation</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/analyzer.py#L1062-L1098"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.magnetic_deformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">magnetic_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_A</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_B</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation" title="pymatgen.analysis.magnetism.analyzer.MagneticDeformation"><span class="pre">MagneticDeformation</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/analyzer.py#L1062-L1098"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.magnetic_deformation" title="Link to this definition"></a></dt>
 <dd><p>Calculate ‘magnetic deformation proxy’,
 a measure of deformation (norm of finite strain)
 between ‘non-magnetic’ (non-spin-polarized) and
@@ -585,12 +587,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 model.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergMapper</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.02</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L36-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergMapper</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.02</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L36-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Compute exchange parameters from low energy magnetic orderings.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.strategy">
-<span class="sig-name descname"><span class="pre">strategy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.strategy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">strategy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.strategy" title="Link to this definition"></a></dt>
 <dd><p>Class from pymatgen.analysis.local_env for constructing graphs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -601,7 +603,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.sgraphs">
-<span class="sig-name descname"><span class="pre">sgraphs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.sgraphs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sgraphs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.sgraphs" title="Link to this definition"></a></dt>
 <dd><p>StructureGraph objects.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -612,7 +614,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.unique_site_ids">
-<span class="sig-name descname"><span class="pre">unique_site_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.unique_site_ids" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unique_site_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.unique_site_ids" title="Link to this definition"></a></dt>
 <dd><p>Maps each site to its unique numerical identifier.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -623,7 +625,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.wyckoff_ids">
-<span class="sig-name descname"><span class="pre">wyckoff_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.wyckoff_ids" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wyckoff_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.wyckoff_ids" title="Link to this definition"></a></dt>
 <dd><p>Maps unique numerical identifier to wyckoff position.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -634,7 +636,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.nn_interactions">
-<span class="sig-name descname"><span class="pre">nn_interactions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.nn_interactions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nn_interactions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.nn_interactions" title="Link to this definition"></a></dt>
 <dd><p>{i: j} pairs of NN interactions between unique sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -645,7 +647,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.dists">
-<span class="sig-name descname"><span class="pre">dists</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.dists" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dists</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.dists" title="Link to this definition"></a></dt>
 <dd><p>NN, NNN, and NNNN interaction distances</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -656,7 +658,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_mat">
-<span class="sig-name descname"><span class="pre">ex_mat</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_mat" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ex_mat</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_mat" title="Link to this definition"></a></dt>
 <dd><p>Invertible Heisenberg Hamiltonian for each graph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -667,7 +669,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_params">
-<span class="sig-name descname"><span class="pre">ex_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ex_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_params" title="Link to this definition"></a></dt>
 <dd><p>Exchange parameter values (meV/atom)</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -700,7 +702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange">
-<span class="sig-name descname"><span class="pre">estimate_exchange</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fm_struct</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">afm_struct</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fm_e</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">afm_e</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L450-L485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">estimate_exchange</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fm_struct</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">afm_struct</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fm_e</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">afm_e</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L450-L485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange" title="Link to this definition"></a></dt>
 <dd><p>Estimate &lt;J&gt; for a structure based on low energy FM and AFM orderings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -722,7 +724,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange">
-<span class="sig-name descname"><span class="pre">get_exchange</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L349-L383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_exchange</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L349-L383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange" title="Link to this definition"></a></dt>
 <dd><p>Take Heisenberg Hamiltonian and corresponding energy for each row and
 solve for the exchange parameters.</p>
 <dl class="field-list simple">
@@ -737,7 +739,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model">
-<span class="sig-name descname"><span class="pre">get_heisenberg_model</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L621-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_heisenberg_model</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L621-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model" title="Link to this definition"></a></dt>
 <dd><p>Save results of mapping to a HeisenbergModel object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -751,7 +753,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph">
-<span class="sig-name descname"><span class="pre">get_interaction_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L530-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interaction_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L530-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph" title="Link to this definition"></a></dt>
 <dd><p>Get a StructureGraph with edges and weights that correspond to exchange
 interactions and J_ij values, respectively.</p>
 <dl class="field-list simple">
@@ -769,7 +771,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings">
-<span class="sig-name descname"><span class="pre">get_low_energy_orderings</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L385-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_low_energy_orderings</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L385-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings" title="Link to this definition"></a></dt>
 <dd><p>Find lowest energy FM and AFM orderings to compute E_AFM - E_FM.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -786,7 +788,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature">
-<span class="sig-name descname"><span class="pre">get_mft_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">j_avg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L487-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mft_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">j_avg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L487-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature" title="Link to this definition"></a></dt>
 <dd><p>Crude mean field estimate of critical temperature based on &lt;J&gt; for
 one sublattice, or solving the coupled equations for a multi-sublattice
 material.</p>
@@ -807,7 +809,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sgraphs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique_site_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wyckoff_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_interactions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dists</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ex_mat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ex_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">javg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">igraph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L799-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sgraphs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique_site_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wyckoff_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_interactions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dists</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ex_mat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ex_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">javg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">igraph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L799-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store a Heisenberg model fit to low-energy magnetic orderings.
 Intended to be generated by HeisenbergMapper.get_heisenberg_model().</p>
@@ -837,13 +839,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L858-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L858-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Because some dicts have tuple keys, some sanitization is required for JSON compatibility.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L881-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L881-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a HeisenbergModel from a dict.</p>
 </dd></dl>
 
@@ -851,7 +853,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergScreener</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L664-L796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergScreener</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/heisenberg.py#L664-L796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Clean and screen magnetic orderings.</p>
 <p>Pre-processes magnetic orderings and energies for HeisenbergMapper.
@@ -867,7 +869,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures">
-<span class="sig-name descname"><span class="pre">screened_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">screened_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures" title="Link to this definition"></a></dt>
 <dd><p>Sorted structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -878,7 +880,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies">
-<span class="sig-name descname"><span class="pre">screened_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">screened_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies" title="Link to this definition"></a></dt>
 <dd><p>Sorted energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -895,7 +897,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>JahnTeller distortion analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JahnTellerAnalyzer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L24-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JahnTellerAnalyzer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L24-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Will attempt to classify if structure <em>may</em> be Jahn-Teller active.
 Class currently uses datafile of hard-coded common Jahn-Teller
@@ -906,7 +908,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Init for JahnTellerAnalyzer.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis">
-<span class="sig-name descname"><span class="pre">get_analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L214-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L214-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis" title="Link to this definition"></a></dt>
 <dd><p>Convenience method, uses get_analysis_and_structure method.</p>
 <p>Obtain an analysis of a given structure and if it may be Jahn-Teller
 active or not. This is a heuristic, and may give false positives and
@@ -934,7 +936,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure">
-<span class="sig-name descname"><span class="pre">get_analysis_and_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L81-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_analysis_and_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L81-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain an analysis of a given structure and if it may be Jahn-Teller
 active or not. This is a heuristic, and may give false positives and
 false negatives (false positives are preferred).</p>
@@ -961,7 +963,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species">
-<span class="sig-name descname"><span class="pre">get_magnitude_of_effect_from_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L357-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magnitude_of_effect_from_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L357-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species" title="Link to this definition"></a></dt>
 <dd><p>Get magnitude of Jahn-Teller effect from provided species, spin state and motif.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -982,7 +984,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_magnitude_of_effect_from_spin_config</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L386-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_magnitude_of_effect_from_spin_config</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L386-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config" title="Link to this definition"></a></dt>
 <dd><p>Roughly, the magnitude of Jahn-Teller distortion will be:
 * in octahedral environments, strong if e_g orbitals
 unevenly occupied but weak if t_2g orbitals unevenly
@@ -1006,7 +1008,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active">
-<span class="sig-name descname"><span class="pre">is_jahn_teller_active</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L250-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_jahn_teller_active</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L250-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active" title="Link to this definition"></a></dt>
 <dd><p>Convenience method, uses get_analysis_and_structure method.
 Check if a given structure and if it may be Jahn-Teller
 active or not. This is a heuristic, and may give false positives and
@@ -1036,7 +1038,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu_so</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L453-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu_so</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L453-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so" title="Link to this definition"></a></dt>
 <dd><p>Calculate the spin-only magnetic moment for a given species. Only supports transition metals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1061,7 +1063,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure">
-<span class="sig-name descname"><span class="pre">tag_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L292-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tag_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/magnetism/jahnteller.py#L292-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure" title="Link to this definition"></a></dt>
 <dd><p>Convenience method, uses get_analysis_and_structure method.
 Add a “possible_jt_active” site property on Structure.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.analysis.solar.html b/docs/pymatgen.analysis.solar.html
index 14f73909615..ab9b5cd1581 100644
--- a/docs/pymatgen.analysis.solar.html
+++ b/docs/pymatgen.analysis.solar.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.solar package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.solar package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.solar.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -105,7 +107,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.absorption_coefficient">
-<span class="sig-name descname"><span class="pre">absorption_coefficient</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dielectric</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/solar/slme.py#L88-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.absorption_coefficient" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">absorption_coefficient</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dielectric</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/solar/slme.py#L88-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.absorption_coefficient" title="Link to this definition"></a></dt>
 <dd><p>Calculate the optical absorption coefficient from an input set of
 pymatgen vasprun dielectric constant data.</p>
 <dl class="field-list simple">
@@ -127,19 +129,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.get_dir_indir_gap">
-<span class="sig-name descname"><span class="pre">get_dir_indir_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/solar/slme.py#L44-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.get_dir_indir_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dir_indir_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/solar/slme.py#L44-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.get_dir_indir_gap" title="Link to this definition"></a></dt>
 <dd><p>Get direct and indirect bandgaps for a vasprun.xml.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.optics">
-<span class="sig-name descname"><span class="pre">optics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/solar/slme.py#L121-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.optics" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">optics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/solar/slme.py#L121-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.optics" title="Link to this definition"></a></dt>
 <dd><p>Helper function to calculate optical absorption coefficient.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.parse_dielectric_data">
-<span class="sig-name descname"><span class="pre">parse_dielectric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/solar/slme.py#L72-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.parse_dielectric_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_dielectric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/solar/slme.py#L72-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.parse_dielectric_data" title="Link to this definition"></a></dt>
 <dd><p>Convert a set of 2D vasprun formatted dielectric data to
 the eigenvalues of each corresponding 3x3 symmetric numpy matrices.</p>
 <dl class="field-list simple">
@@ -162,7 +164,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.slme">
-<span class="sig-name descname"><span class="pre">slme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_energy_for_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_direct_allowed_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_indirect_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">293.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbance_in_inverse_centimeters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cut_off_absorbance_below_direct_allowed_gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_current_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/solar/slme.py#L135-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.slme" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">slme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_energy_for_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_direct_allowed_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_indirect_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">293.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbance_in_inverse_centimeters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cut_off_absorbance_below_direct_allowed_gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_current_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/solar/slme.py#L135-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.slme" title="Link to this definition"></a></dt>
 <dd><p>Calculate the SLME.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -186,7 +188,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.to_matrix">
-<span class="sig-name descname"><span class="pre">to_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/solar/slme.py#L53-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.to_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/solar/slme.py#L53-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.to_matrix" title="Link to this definition"></a></dt>
 <dd><p>Convert a list of matrix components to a symmetric 3x3 matrix.
 Inputs should be in the order xx, yy, zz, xy, yz, xz.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.analysis.structure_prediction.html b/docs/pymatgen.analysis.structure_prediction.html
index fb8741c80f5..7ceea5036f2 100644
--- a/docs/pymatgen.analysis.structure_prediction.html
+++ b/docs/pymatgen.analysis.structure_prediction.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.structure_prediction package &mdash; pymatgen 2024.10.3 documentation</title>
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-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.structure_prediction package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
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@@ -15,7 +17,7 @@
   
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         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -138,7 +140,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Predicting potential dopants.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_shannon_radii">
-<span class="sig-name descname"><span class="pre">get_dopants_from_shannon_radii</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dopants</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">match_oxi_sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/dopant_predictor.py#L60-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_shannon_radii" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dopants_from_shannon_radii</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dopants</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">match_oxi_sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/dopant_predictor.py#L60-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_shannon_radii" title="Link to this definition"></a></dt>
 <dd><p>Get dopant suggestions based on Shannon radii differences.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -175,7 +177,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_substitution_probabilities">
-<span class="sig-name descname"><span class="pre">get_dopants_from_substitution_probabilities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dopants</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">match_oxi_sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/dopant_predictor.py#L13-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_substitution_probabilities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dopants_from_substitution_probabilities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dopants</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">match_oxi_sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/dopant_predictor.py#L13-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_substitution_probabilities" title="Link to this definition"></a></dt>
 <dd><p>Get dopant suggestions based on substitution probabilities.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -216,7 +218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes for representing species substitution probabilities.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionPredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lambda_table</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L182-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionPredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lambda_table</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L182-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Predicts likely substitutions either to or from a given composition
 or species list using the SubstitutionProbability.</p>
@@ -231,7 +233,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.composition_prediction">
-<span class="sig-name descname"><span class="pre">composition_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_this_composition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L250-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.composition_prediction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">composition_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_this_composition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L250-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.composition_prediction" title="Link to this definition"></a></dt>
 <dd><p>Get charged balanced substitutions from a starting or ending
 composition.</p>
 <dl class="field-list simple">
@@ -255,7 +257,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.list_prediction">
-<span class="sig-name descname"><span class="pre">list_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_this_composition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L198-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.list_prediction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">list_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_this_composition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L198-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.list_prediction" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -279,7 +281,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionProbability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L33-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionProbability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L33-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class finds substitution probabilities given lists of atoms
 to substitute. The inputs make more sense if you look through the
@@ -299,13 +301,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L160-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L160-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.cond_prob">
-<span class="sig-name descname"><span class="pre">cond_prob</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L117-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.cond_prob" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cond_prob</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L117-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.cond_prob" title="Link to this definition"></a></dt>
 <dd><p>Conditional probability of substituting s1 for s2.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -322,7 +324,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.cond_prob_list">
-<span class="sig-name descname"><span class="pre">cond_prob_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L141-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.cond_prob_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cond_prob_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L141-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.cond_prob_list" title="Link to this definition"></a></dt>
 <dd><p>Find the probabilities of 2 lists. These should include ALL species.
 This is the probability conditional on l2.</p>
 <dl class="field-list simple">
@@ -341,7 +343,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L170-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L170-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -354,7 +356,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.get_lambda">
-<span class="sig-name descname"><span class="pre">get_lambda</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L86-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.get_lambda" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lambda</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L86-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.get_lambda" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -370,7 +372,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.get_px">
-<span class="sig-name descname"><span class="pre">get_px</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L98-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.get_px" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_px</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L98-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.get_px" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>sp</strong> (<em>SpeciesLike</em>) – Species.</p>
@@ -386,7 +388,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.pair_corr">
-<span class="sig-name descname"><span class="pre">pair_corr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L132-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.pair_corr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pair_corr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L132-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.pair_corr" title="Link to this definition"></a></dt>
 <dd><p>Pair correlation of two species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -397,7 +399,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.prob">
-<span class="sig-name descname"><span class="pre">prob</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L108-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.prob" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prob</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L108-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability.prob" title="Link to this definition"></a></dt>
 <dd><p>Get the probability of 2 species substitution. Not used by the
 structure predictor.</p>
 <dl class="field-list simple">
@@ -415,7 +417,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes for predicting new structures from existing ones.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Substitutor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L32-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Substitutor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L32-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This object uses a data mined ionic substitution approach to propose
 compounds likely to be stable. It relies on an algorithm presented in
@@ -436,18 +438,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L241-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L241-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.charge_balanced_tol">
-<span class="sig-name descname"><span class="pre">charge_balanced_tol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-09</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/structure_prediction/substitutor.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.charge_balanced_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge_balanced_tol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-09</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/structure_prediction/substitutor.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.charge_balanced_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L252-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L252-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -460,21 +462,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.get_allowed_species">
-<span class="sig-name descname"><span class="pre">get_allowed_species</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L65-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.get_allowed_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_allowed_species</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L65-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.get_allowed_species" title="Link to this definition"></a></dt>
 <dd><p>Get the species in the domain of the probability function
 any other specie will not work.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_comp">
-<span class="sig-name descname"><span class="pre">pred_from_comp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L224-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_comp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pred_from_comp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L224-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_comp" title="Link to this definition"></a></dt>
 <dd><p>Similar to pred_from_list except this method returns a list after
 checking that compositions are charge balanced.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_list">
-<span class="sig-name descname"><span class="pre">pred_from_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L171-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pred_from_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L171-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_list" title="Link to this definition"></a></dt>
 <dd><p>There are an exceptionally large number of substitutions to
 look at (260^n), where n is the number of species in the
 list. We need a more efficient than brute force way of going
@@ -504,7 +506,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_structures">
-<span class="sig-name descname"><span class="pre">pred_from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_duplicates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_existing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.alchemy.html#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L71-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pred_from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_duplicates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_existing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.alchemy.html#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/substitutor.py#L71-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_structures" title="Link to this definition"></a></dt>
 <dd><p>Performs a structure prediction targeting compounds containing all of
 the target_species, based on a list of structure (those structures
 can for instance come from a database like the ICSD). It will return
@@ -543,7 +545,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Predict volumes of crystal structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DLSVolumePredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_scaling</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scaling</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L132-L241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DLSVolumePredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_scaling</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scaling</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L132-L241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Data-mined lattice scaling (DLS) scheme that relies on data-mined bond
 lengths to predict the crystal volume of a given structure.</p>
@@ -569,7 +571,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.get_predicted_structure">
-<span class="sig-name descname"><span class="pre">get_predicted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">icsd_vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L228-L241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.get_predicted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_predicted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">icsd_vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L228-L241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.get_predicted_structure" title="Link to this definition"></a></dt>
 <dd><p>Given a structure, returns back the structure scaled to predicted
 volume.</p>
 <dl class="field-list simple">
@@ -584,7 +586,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.predict">
-<span class="sig-name descname"><span class="pre">predict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">icsd_vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L161-L226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.predict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">predict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">icsd_vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L161-L226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.predict" title="Link to this definition"></a></dt>
 <dd><p>Given a structure, returns the predicted volume.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -603,7 +605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RLSVolumePredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_isostructural</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radii_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ionic-atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_bv</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L23-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RLSVolumePredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_isostructural</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radii_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ionic-atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_bv</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L23-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Reference lattice scaling (RLS) scheme that predicts the volume of a
 structure based on a known crystal structure.</p>
@@ -624,7 +626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.get_predicted_structure">
-<span class="sig-name descname"><span class="pre">get_predicted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L113-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.get_predicted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_predicted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L113-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.get_predicted_structure" title="Link to this definition"></a></dt>
 <dd><p>Given a structure, returns back the structure scaled to predicted
 volume.</p>
 <dl class="field-list simple">
@@ -643,7 +645,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.predict">
-<span class="sig-name descname"><span class="pre">predict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L46-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.predict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">predict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L46-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.predict" title="Link to this definition"></a></dt>
 <dd><p>Given a structure, returns the predicted volume.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.analysis.topological.html b/docs/pymatgen.analysis.topological.html
index cf9a582b775..48d8e21c5fe 100644
--- a/docs/pymatgen.analysis.topological.html
+++ b/docs/pymatgen.analysis.topological.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.topological package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.topological package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
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   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
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+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -100,7 +102,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <a class="reference external" href="https://www.nature.com/articles/s41524-020-0319-4">https://www.nature.com/articles/s41524-020-0319-4</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SOCSpillage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wf_noso</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wf_so</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/topological/spillage.py#L15-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SOCSpillage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wf_noso</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wf_so</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/topological/spillage.py#L15-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Spin-orbit spillage criteria to predict whether a material is topologically non-trivial.
 The spillage criteria physically signifies number of band-inverted electrons.
@@ -116,19 +118,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage.isclose">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isclose</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-07</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/topological/spillage.py#L33-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.isclose" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isclose</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-07</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/topological/spillage.py#L33-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.isclose" title="Link to this definition"></a></dt>
 <dd><p>Checking if the numbers are close enough.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage.orth">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orth</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">A</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/topological/spillage.py#L38-L47"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.orth" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orth</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">A</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/topological/spillage.py#L38-L47"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.orth" title="Link to this definition"></a></dt>
 <dd><p>Helper function to create orthonormal basis.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol">
-<span class="sig-name descname"><span class="pre">overlap_so_spinpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/topological/spillage.py#L49-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">overlap_so_spinpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/topological/spillage.py#L49-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol" title="Link to this definition"></a></dt>
 <dd><p>Main function to calculate SOC spillage.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.analysis.xas.html b/docs/pymatgen.analysis.xas.html
index 303b46cc83f..2122a5568fb 100644
--- a/docs/pymatgen.analysis.xas.html
+++ b/docs/pymatgen.analysis.xas.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.xas package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.analysis.xas package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.xas.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -104,7 +106,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines classes to represent all xas and stitching methods.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XAS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'XANES'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/xas/spectrum.py#L27-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XAS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'XANES'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/xas/spectrum.py#L27-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
 <p>Basic XAS object.</p>
 <dl class="field-list simple">
@@ -124,7 +126,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.x">
-<span class="sig-name descname"><span class="pre">x</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.x" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">x</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.x" title="Link to this definition"></a></dt>
 <dd><p>The sequence of energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -135,7 +137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.y">
-<span class="sig-name descname"><span class="pre">y</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.y" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">y</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.y" title="Link to this definition"></a></dt>
 <dd><p>The sequence of mu(E).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -146,7 +148,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.absorbing_element">
-<span class="sig-name descname"><span class="pre">absorbing_element</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.absorbing_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">absorbing_element</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.absorbing_element" title="Link to this definition"></a></dt>
 <dd><p>The absorbing element of the spectrum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -157,7 +159,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.edge">
-<span class="sig-name descname"><span class="pre">edge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">edge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.edge" title="Link to this definition"></a></dt>
 <dd><p>The edge of the spectrum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -168,7 +170,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.spectrum_type">
-<span class="sig-name descname"><span class="pre">spectrum_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.spectrum_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spectrum_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.spectrum_type" title="Link to this definition"></a></dt>
 <dd><p>The type of the spectrum (XANES or EXAFS).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -179,7 +181,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.absorbing_index">
-<span class="sig-name descname"><span class="pre">absorbing_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.absorbing_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">absorbing_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.absorbing_index" title="Link to this definition"></a></dt>
 <dd><p>The absorbing index of the spectrum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -191,17 +193,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Initialize a spectrum object.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.stitch">
-<span class="sig-name descname"><span class="pre">stitch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_samples</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'XAFS'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'L23'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'XAFS'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/xas/spectrum.py#L87-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.stitch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">stitch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_samples</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'XAFS'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'L23'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'XAFS'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/xas/spectrum.py#L87-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.stitch" title="Link to this definition"></a></dt>
 <dd><p>Stitch XAS objects to get the full XAFS spectrum or L23 edge XANES
 spectrum depending on the mode.</p>
 <ol class="arabic">
@@ -245,7 +247,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.site_weighted_spectrum">
-<span class="sig-name descname"><span class="pre">site_weighted_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xas_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_samples</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/xas/spectrum.py#L213-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.site_weighted_spectrum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site_weighted_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xas_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_samples</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../analysis/xas/spectrum.py#L213-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.site_weighted_spectrum" title="Link to this definition"></a></dt>
 <dd><p>Obtain site-weighted XAS object based on site multiplicity for each
 absorbing index and its corresponding site-wise spectrum.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.apps.battery.html b/docs/pymatgen.apps.battery.html
index f29bc01a209..0e2d057d8f7 100644
--- a/docs/pymatgen.apps.battery.html
+++ b/docs/pymatgen.apps.battery.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.apps.battery package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.apps.battery package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.apps.battery.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -231,7 +233,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Analysis classes for batteries.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BatteryAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct_oxid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxi_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/analyzer.py#L24-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BatteryAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct_oxid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxi_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/analyzer.py#L24-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A suite of methods for starting with an oxidized structure and determining its potential as a battery.</p>
 <p>Pass in a structure for analysis.</p>
@@ -248,7 +250,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capgrav">
-<span class="sig-name descname"><span class="pre">get_max_capgrav</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">insert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/analyzer.py#L138-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capgrav" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_capgrav</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">insert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/analyzer.py#L138-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capgrav" title="Link to this definition"></a></dt>
 <dd><p>Give max capacity in mAh/g for inserting and removing a charged ion
 Note that the weight is normalized to the most ion-packed state,
 thus removal of 1 Li from LiFePO4 gives the same capacity as insertion of 1 Li into FePO4.</p>
@@ -267,7 +269,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capvol">
-<span class="sig-name descname"><span class="pre">get_max_capvol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">insert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/analyzer.py#L155-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capvol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_capvol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">insert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/analyzer.py#L155-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capvol" title="Link to this definition"></a></dt>
 <dd><p>Give max capacity in mAh/cc for inserting and removing a charged ion into base structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -285,7 +287,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_removals_int_oxid">
-<span class="sig-name descname"><span class="pre">get_removals_int_oxid</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/analyzer.py#L169-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_removals_int_oxid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_removals_int_oxid</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/analyzer.py#L169-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_removals_int_oxid" title="Link to this definition"></a></dt>
 <dd><p>Get a set of ion removal steps, e.g. set([1 2 4]) etc. in order to
 produce integer oxidation states of the redox metals.
 If multiple redox metals are present, all combinations of reduction/oxidation are tested.
@@ -303,7 +305,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_insertion">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_ion_insertion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_insertion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_ion_insertion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_insertion" title="Link to this definition"></a></dt>
 <dd><p>Maximum number of ion A that can be inserted while maintaining charge-balance.
 No consideration is given to whether there (geometrically speaking) are ion sites to actually accommodate the
 extra ions.</p>
@@ -316,7 +318,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_removal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_ion_removal</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_removal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_ion_removal</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_removal" title="Link to this definition"></a></dt>
 <dd><p>Maximum number of ion A that can be removed while maintaining charge-balance.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -329,7 +331,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.is_redox_active_intercalation">
-<span class="sig-name descname"><span class="pre">is_redox_active_intercalation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/analyzer.py#L245-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.is_redox_active_intercalation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_redox_active_intercalation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/analyzer.py#L245-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.is_redox_active_intercalation" title="Link to this definition"></a></dt>
 <dd><p>True if element is redox active and interesting for intercalation materials.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -348,7 +350,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 these common definitions to allow sharing of common logic between them.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/battery_abc.py#L85-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/battery_abc.py#L85-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An Abstract Base Class representing an Electrode. It is essentially a
 sequence of VoltagePairs. Generally, subclasses only need to implement
@@ -381,7 +383,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 already implemented) need to implement a VoltagePair and an Electrode.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.voltage_pairs">
-<span class="sig-name descname"><span class="pre">voltage_pairs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.voltage_pairs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voltage_pairs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.voltage_pairs" title="Link to this definition"></a></dt>
 <dd><p>Objects that represent each voltage step</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -392,13 +394,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion">
-<span class="sig-name descname"><span class="pre">working_ion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion" title="Link to this definition"></a></dt>
 <dd><p>Representation of the working ion that only contains element type</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion_entry">
-<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion_entry" title="Link to this definition"></a></dt>
 <dd><p>Representation of the working_ion that contains the energy</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -409,7 +411,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.framework_formula">
-<span class="sig-name descname"><span class="pre">framework_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.framework_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">framework_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.framework_formula" title="Link to this definition"></a></dt>
 <dd><p>The compositions of one formula unit of the host material</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -420,18 +422,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.framework">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">framework</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.framework" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">framework</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.framework" title="Link to this definition"></a></dt>
 <dd><p>The composition object representing the framework.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">framework_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">framework_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_average_voltage">
-<span class="sig-name descname"><span class="pre">get_average_voltage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/battery_abc.py#L235-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_average_voltage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_average_voltage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/battery_abc.py#L235-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_average_voltage" title="Link to this definition"></a></dt>
 <dd><p>Average voltage for path satisfying between a min and max voltage.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -451,7 +453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_grav">
-<span class="sig-name descname"><span class="pre">get_capacity_grav</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/battery_abc.py#L255-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_grav" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_capacity_grav</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/battery_abc.py#L255-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_grav" title="Link to this definition"></a></dt>
 <dd><p>Get the gravimetric capacity of the electrode.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -475,7 +477,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_vol">
-<span class="sig-name descname"><span class="pre">get_capacity_vol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/battery_abc.py#L280-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_vol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_capacity_vol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/battery_abc.py#L280-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_vol" title="Link to this definition"></a></dt>
 <dd><p>Get the volumetric capacity of the electrode.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -499,7 +501,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_energy_density">
-<span class="sig-name descname"><span class="pre">get_energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/battery_abc.py#L326-L344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_energy_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/battery_abc.py#L326-L344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_energy_density" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -522,7 +524,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_specific_energy">
-<span class="sig-name descname"><span class="pre">get_specific_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/battery_abc.py#L305-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_specific_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_specific_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/battery_abc.py#L305-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_specific_energy" title="Link to this definition"></a></dt>
 <dd><p>Get the specific energy of the battery in mAh/g.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -546,7 +548,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_sub_electrodes">
-<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/battery_abc.py#L217-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/battery_abc.py#L217-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
 <dd><p>If this electrode contains multiple voltage steps, then it is possible
 to use only a subset of the voltage steps to define other electrodes.
 Must be implemented for each electrode object.</p>
@@ -564,7 +566,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_summary_dict">
-<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/battery_abc.py#L362-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_summary_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/battery_abc.py#L362-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_summary_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate a summary dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -579,74 +581,74 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.max_delta_volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_delta_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_delta_volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_delta_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_delta_volume" title="Link to this definition"></a></dt>
 <dd><p>Maximum volume change along insertion.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage" title="Link to this definition"></a></dt>
 <dd><p>Highest voltage along insertion.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage_step">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_voltage_step</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage_step" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_voltage_step</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage_step" title="Link to this definition"></a></dt>
 <dd><p>Maximum absolute difference in adjacent voltage steps.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.min_voltage">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">min_voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.min_voltage" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">min_voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.min_voltage" title="Link to this definition"></a></dt>
 <dd><p>Lowest voltage along insertion.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_mass">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_mass</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_mass" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_mass</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_mass" title="Link to this definition"></a></dt>
 <dd><p>The mass used for normalization. This is the mass of the discharged
 electrode of the last voltage pair.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_volume" title="Link to this definition"></a></dt>
 <dd><p>The mass used for normalization. This is the vol of the discharged
 electrode of the last voltage pair.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.num_steps">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.num_steps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.num_steps" title="Link to this definition"></a></dt>
 <dd><p>The number of distinct voltage steps in from fully charge to discharge
 based on the stable intermediate states.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">voltage_pairs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voltage_pairs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id2">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">working_ion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">working_ion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Working ion as pymatgen Element object.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.x_charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.x_charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.x_charge" title="Link to this definition"></a></dt>
 <dd><p>The number of working ions per formula unit of host in the charged state.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.x_discharge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.x_discharge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.x_discharge" title="Link to this definition"></a></dt>
 <dd><p>The number of working ions per formula unit of host in the discharged state.</p>
 </dd></dl>
 
@@ -654,12 +656,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/battery_abc.py#L31-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/battery_abc.py#L31-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An Abstract Base Class for a Voltage Pair.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.voltage">
-<span class="sig-name descname"><span class="pre">voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.voltage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.voltage" title="Link to this definition"></a></dt>
 <dd><p>Voltage of voltage pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -670,7 +672,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mAh">
-<span class="sig-name descname"><span class="pre">mAh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mAh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mAh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mAh" title="Link to this definition"></a></dt>
 <dd><p>Energy in mAh.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -681,7 +683,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_charge">
-<span class="sig-name descname"><span class="pre">mass_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_charge" title="Link to this definition"></a></dt>
 <dd><p>Mass of charged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -692,7 +694,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_discharge">
-<span class="sig-name descname"><span class="pre">mass_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_discharge" title="Link to this definition"></a></dt>
 <dd><p>Mass of discharged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -703,7 +705,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_charge">
-<span class="sig-name descname"><span class="pre">vol_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_charge" title="Link to this definition"></a></dt>
 <dd><p>Vol of charged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -714,7 +716,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_discharge">
-<span class="sig-name descname"><span class="pre">vol_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_discharge" title="Link to this definition"></a></dt>
 <dd><p>Vol of discharged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -725,7 +727,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_charge">
-<span class="sig-name descname"><span class="pre">frac_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_charge" title="Link to this definition"></a></dt>
 <dd><p>Frac of working ion in charged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -736,7 +738,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_discharge">
-<span class="sig-name descname"><span class="pre">frac_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_discharge" title="Link to this definition"></a></dt>
 <dd><p>Frac of working ion in discharged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -747,7 +749,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion_entry">
-<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion_entry" title="Link to this definition"></a></dt>
 <dd><p>Working ion as an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -758,7 +760,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework_formula">
-<span class="sig-name descname"><span class="pre">framework_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">framework_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework_formula" title="Link to this definition"></a></dt>
 <dd><p>The compositions of one formula unit of the host material</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -769,75 +771,75 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id4">
-<span class="sig-name descname"><span class="pre">frac_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">frac_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">framework</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">framework</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework" title="Link to this definition"></a></dt>
 <dd><p>The composition object representing the framework.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">framework_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">framework_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">mAh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mAh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">mass_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">mass_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id10">
-<span class="sig-name descname"><span class="pre">vol_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id11">
-<span class="sig-name descname"><span class="pre">vol_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id12">
-<span class="sig-name descname"><span class="pre">voltage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voltage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">working_ion</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">working_ion</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion" title="Link to this definition"></a></dt>
 <dd><p>Working ion as pymatgen Element object.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id13">
-<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_charge" title="Link to this definition"></a></dt>
 <dd><p>The number of working ions per formula unit of host in the charged state.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_discharge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_discharge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_discharge" title="Link to this definition"></a></dt>
 <dd><p>The number of working ions per formula unit of host in the discharged state.</p>
 </dd></dl>
 
@@ -849,7 +851,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the classes to build a ConversionElectrode.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConversionElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_comp_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/conversion_battery.py#L24-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConversionElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_comp_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/conversion_battery.py#L24-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractElectrode</span></code></a></p>
 <p>A ConversionElectrode, since it is dataclass
 this object can be constructed for the attributes.
@@ -870,7 +872,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_entries">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_composition_and_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_in_chemsys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/conversion_battery.py#L109-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_composition_and_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_in_chemsys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/conversion_battery.py#L109-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_entries" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a ConversionElectrode from a
 composition and all entries in a chemical system.</p>
 <dl class="field-list simple">
@@ -891,7 +893,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_pd">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_composition_and_pd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/conversion_battery.py#L47-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_pd" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_composition_and_pd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/conversion_battery.py#L47-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_pd" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a ConversionElectrode from a
 composition and a phase diagram.</p>
 <dl class="field-list simple">
@@ -909,7 +911,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_sub_electrodes">
-<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/conversion_battery.py#L129-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/conversion_battery.py#L129-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
 <dd><p>If this electrode contains multiple voltage steps, then it is possible
 to use only a subset of the voltage steps to define other electrodes.
 For example, an LiTiO2 electrode might contain three subelectrodes:
@@ -930,7 +932,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_summary_dict">
-<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/conversion_battery.py#L239-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_summary_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/conversion_battery.py#L239-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_summary_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate a summary dict.
 Populates the summary dict with the basic information from the parent method then populates more information.
 Since the parent method calls self.get_summary_dict(print_subelectrodes=True) for the subelectrodes.
@@ -948,18 +950,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_comp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_comp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp" title="Link to this definition"></a></dt>
 <dd><p>The pymatgen Composition representation of the initial composition.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp_formula">
-<span class="sig-name descname"><span class="pre">initial_comp_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">initial_comp_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp_formula" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.is_super_electrode">
-<span class="sig-name descname"><span class="pre">is_super_electrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conversion_electrode</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/conversion_battery.py#L170-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.is_super_electrode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_super_electrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conversion_electrode</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/conversion_battery.py#L170-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.is_super_electrode" title="Link to this definition"></a></dt>
 <dd><p>Check if a particular conversion electrode is a sub electrode of the
 current electrode. Starting from a more lithiated state may result in
 a subelectrode that is essentially on the same path. For example, a
@@ -972,13 +974,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConversionVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rxn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><span class="pre">BalancedReaction</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/conversion_battery.py#L271-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConversionVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rxn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><span class="pre">BalancedReaction</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/conversion_battery.py#L271-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractVoltagePair</span></code></a></p>
 <p>A VoltagePair representing a Conversion Reaction with a defined voltage.
 Typically not initialized directly but rather used by ConversionElectrode.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.rxn">
-<span class="sig-name descname"><span class="pre">rxn</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.rxn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rxn</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.rxn" title="Link to this definition"></a></dt>
 <dd><p>BalancedReaction for the step</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -989,7 +991,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.voltage">
-<span class="sig-name descname"><span class="pre">voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.voltage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.voltage" title="Link to this definition"></a></dt>
 <dd><p>Voltage for the step</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1000,7 +1002,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mAh">
-<span class="sig-name descname"><span class="pre">mAh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mAh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mAh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mAh" title="Link to this definition"></a></dt>
 <dd><p>Capacity of the step</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1011,7 +1013,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_charge">
-<span class="sig-name descname"><span class="pre">vol_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_charge" title="Link to this definition"></a></dt>
 <dd><p>Volume of charged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1022,7 +1024,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_discharge">
-<span class="sig-name descname"><span class="pre">vol_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_discharge" title="Link to this definition"></a></dt>
 <dd><p>Volume of discharged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1033,7 +1035,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_charge">
-<span class="sig-name descname"><span class="pre">mass_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_charge" title="Link to this definition"></a></dt>
 <dd><p>Mass of charged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1044,7 +1046,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_discharge">
-<span class="sig-name descname"><span class="pre">mass_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_discharge" title="Link to this definition"></a></dt>
 <dd><p>Mass of discharged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1055,7 +1057,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_charge">
-<span class="sig-name descname"><span class="pre">frac_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_charge" title="Link to this definition"></a></dt>
 <dd><p>Fraction of working ion in the charged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1066,7 +1068,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_discharge">
-<span class="sig-name descname"><span class="pre">frac_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_discharge" title="Link to this definition"></a></dt>
 <dd><p>Fraction of working ion in the discharged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1077,7 +1079,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_charge">
-<span class="sig-name descname"><span class="pre">entries_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entries_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_charge" title="Link to this definition"></a></dt>
 <dd><p>Entries representing decompositions products
 in the charged state. Enumerates the decompositions products at the tieline,
 so the number of entries will be one fewer than the dimensions of the phase
@@ -1091,7 +1093,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_discharge">
-<span class="sig-name descname"><span class="pre">entries_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entries_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_discharge" title="Link to this definition"></a></dt>
 <dd><p>Entries representing decompositions products
 in the discharged state. Enumerates the decompositions products at the tieline,
 so the number of entries will be one fewer than the dimensions of the phase
@@ -1105,7 +1107,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.working_ion_entry">
-<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.working_ion_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.working_ion_entry" title="Link to this definition"></a></dt>
 <dd><p>Entry of the working ion.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1116,17 +1118,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id14">
-<span class="sig-name descname"><span class="pre">entries_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entries_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id15">
-<span class="sig-name descname"><span class="pre">entries_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entries_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.from_steps">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_steps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">step1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalization_els</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/conversion_battery.py#L301-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.from_steps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_steps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">step1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalization_els</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/conversion_battery.py#L301-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.from_steps" title="Link to this definition"></a></dt>
 <dd><p>Create a ConversionVoltagePair from two steps in the element profile
 from a PD analysis.</p>
 <dl class="field-list simple">
@@ -1144,7 +1146,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id16">
-<span class="sig-name descname"><span class="pre">rxn</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><span class="pre">BalancedReaction</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rxn</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><span class="pre">BalancedReaction</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -1156,20 +1158,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 intercalation batteries.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertionElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unstable_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L29-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertionElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unstable_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L29-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractElectrode</span></code></a></p>
 <p>A set of topotactically related compounds, with different amounts of a
 single element, e.g. TiO2 and LiTiO2, that can be used to define an
 insertion battery electrode.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.as_dict_legacy">
-<span class="sig-name descname"><span class="pre">as_dict_legacy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L372-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.as_dict_legacy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict_legacy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L372-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.as_dict_legacy" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_dict_legacy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict_legacy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L358-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_dict_legacy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict_legacy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L358-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_dict_legacy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1182,7 +1184,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_entries">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strip_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L39-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strip_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L39-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_entries" title="Link to this definition"></a></dt>
 <dd><p>Create a new InsertionElectrode.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1206,19 +1208,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_charged_entry">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fully_charged_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_charged_entry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fully_charged_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_charged_entry" title="Link to this definition"></a></dt>
 <dd><p>The most charged entry along the topotactic path.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_discharged_entry">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fully_discharged_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_discharged_entry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fully_discharged_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_discharged_entry" title="Link to this definition"></a></dt>
 <dd><p>The most discharged entry along the topotactic path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_all_entries">
-<span class="sig-name descname"><span class="pre">get_all_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L148-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_all_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L148-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_all_entries" title="Link to this definition"></a></dt>
 <dd><p>Return all entries input for the electrode.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1234,7 +1236,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_instability">
-<span class="sig-name descname"><span class="pre">get_max_instability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L179-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_instability" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_instability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L179-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_instability" title="Link to this definition"></a></dt>
 <dd><p>The maximum instability along a path for a specific voltage range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1252,7 +1254,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_muO2">
-<span class="sig-name descname"><span class="pre">get_max_muO2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L217-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_muO2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_muO2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L217-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_muO2" title="Link to this definition"></a></dt>
 <dd><p>Maximum critical oxygen chemical potential along path.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1271,7 +1273,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_instability">
-<span class="sig-name descname"><span class="pre">get_min_instability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L198-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_instability" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_min_instability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L198-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_instability" title="Link to this definition"></a></dt>
 <dd><p>The minimum instability along a path for a specific voltage range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1289,7 +1291,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_muO2">
-<span class="sig-name descname"><span class="pre">get_min_muO2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L237-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_muO2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_min_muO2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L237-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_muO2" title="Link to this definition"></a></dt>
 <dd><p>Minimum critical oxygen chemical potential along path.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1309,7 +1311,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_stable_entries">
-<span class="sig-name descname"><span class="pre">get_stable_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L120-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_stable_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_stable_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L120-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_stable_entries" title="Link to this definition"></a></dt>
 <dd><p>Get the stable entries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1325,7 +1327,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_sub_electrodes">
-<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_myself</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L258-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_myself</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L258-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
 <dd><p>If this electrode contains multiple voltage steps, then it is possible
 to use only a subset of the voltage steps to define other electrodes.
 For example, an LiTiO2 electrode might contain three subelectrodes:
@@ -1350,7 +1352,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_summary_dict">
-<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L305-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_summary_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L305-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_summary_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate a summary dict.
 Populates the summary dict with the basic information from the parent method then populates more information.
 Since the parent method calls self.get_summary_dict(print_subelectrodes=True) for the subelectrodes.
@@ -1368,7 +1370,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_unstable_entries">
-<span class="sig-name descname"><span class="pre">get_unstable_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L134-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_unstable_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_unstable_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L134-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_unstable_entries" title="Link to this definition"></a></dt>
 <dd><p>Get the unstable entries for the electrode.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1384,34 +1386,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.stable_entries">
-<span class="sig-name descname"><span class="pre">stable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.stable_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">stable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.stable_entries" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.unstable_entries">
-<span class="sig-name descname"><span class="pre">unstable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.unstable_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unstable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.unstable_entries" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionVoltagePair">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertionVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L382-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertionVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L382-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractVoltagePair</span></code></a></p>
 <p>A voltage pair for an insertion battery, e.g. LiFePO4 -&gt; FePO4.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_charge">
-<span class="sig-name descname"><span class="pre">entry_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entry_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_charge" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_discharge">
-<span class="sig-name descname"><span class="pre">entry_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entry_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_discharge" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.from_entries">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/insertion_battery.py#L389-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.from_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/insertion_battery.py#L389-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.from_entries" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1432,7 +1434,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides plotting capabilities for battery related applications.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoltageProfilePlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xaxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'capacity'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/plotter.py#L23-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoltageProfilePlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xaxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'capacity'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/plotter.py#L23-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A plotter to make voltage profile plots for batteries.</p>
 <dl class="field-list simple">
@@ -1449,7 +1451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.add_electrode">
-<span class="sig-name descname"><span class="pre">add_electrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><span class="pre">AbstractElectrode</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/plotter.py#L40-L51"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.add_electrode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_electrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><span class="pre">AbstractElectrode</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/plotter.py#L40-L51"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.add_electrode" title="Link to this definition"></a></dt>
 <dd><p>Add an electrode to the plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1465,7 +1467,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/plotter.py#L95-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/plotter.py#L95-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a plot object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1487,7 +1489,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot_data">
-<span class="sig-name descname"><span class="pre">get_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><span class="pre">AbstractElectrode</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/plotter.py#L53-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><span class="pre">AbstractElectrode</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/plotter.py#L53-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot_data" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1503,7 +1505,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plotly_figure">
-<span class="sig-name descname"><span class="pre">get_plotly_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">800</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/plotter.py#L129-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plotly_figure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plotly_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">800</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/plotter.py#L129-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plotly_figure" title="Link to this definition"></a></dt>
 <dd><p>Return plotly Figure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1520,7 +1522,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.save">
-<span class="sig-name descname"><span class="pre">save</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/plotter.py#L212-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.save" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/plotter.py#L212-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.save" title="Link to this definition"></a></dt>
 <dd><p>Save the plot to an image file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1535,7 +1537,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/battery/plotter.py#L203-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/battery/plotter.py#L203-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the voltage profile plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.apps.borg.html b/docs/pymatgen.apps.borg.html
index c0bcc66fa73..6ec98ac43a2 100644
--- a/docs/pymatgen.apps.borg.html
+++ b/docs/pymatgen.apps.borg.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.apps.borg package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.apps.borg package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.apps.borg.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -129,7 +131,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module define the various drones used to assimilate data.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.AbstractDrone">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractDrone</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L27-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractDrone</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L27-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract drone class that defines the various methods that must be
 implemented by drones. Because of the quirky nature of Python”s
@@ -139,7 +141,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 from_dict API.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.AbstractDrone.assimilate">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L36-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone.assimilate" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L36-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone.assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate data in a directory path into a pymatgen object. Because of
 the quirky nature of Python’s multiprocessing, the object must support
 pymatgen’s as_dict() for parallel processing.</p>
@@ -155,7 +157,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.AbstractDrone.get_valid_paths">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L50-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone.get_valid_paths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L50-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone.get_valid_paths" title="Link to this definition"></a></dt>
 <dd><p>Check if path contains valid data for assimilation, and then returns
 the valid paths. The paths returned can be a list of directory or file
 paths, depending on what kind of data you are assimilating. For
@@ -178,7 +180,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.GaussianToComputedEntryDrone">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_extensions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('.log',)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L300-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_extensions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('.log',)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L300-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.borg.hive.AbstractDrone" title="pymatgen.apps.borg.hive.AbstractDrone"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDrone</span></code></a></p>
 <p>GaussianToEntryDrone assimilates directories containing Gaussian output to
 ComputedEntry/ComputedStructureEntry objects. By default, it is assumed
@@ -210,13 +212,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L399-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L399-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.assimilate">
-<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L347-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L347-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate data in a directory path into a ComputedEntry object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -230,7 +232,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L412-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L412-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict Representation.</p>
@@ -243,7 +245,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.get_valid_paths">
-<span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L383-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.get_valid_paths" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L383-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.get_valid_paths" title="Link to this definition"></a></dt>
 <dd><p>Check if path contains files with define extensions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -260,7 +262,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleVaspToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L192-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleVaspToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L192-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone" title="pymatgen.apps.borg.hive.VaspToComputedEntryDrone"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspToComputedEntryDrone</span></code></a></p>
 <p>A simpler VaspToComputedEntryDrone. Instead of parsing vasprun.xml, it
 parses only the INCAR, POTCAR, OSZICAR and KPOINTS files, which are much
@@ -274,13 +276,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L280-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L280-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.assimilate">
-<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L208-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L208-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate data in a directory path into a ComputedEntry object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -294,7 +296,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L288-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L288-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict Representation.</p>
@@ -309,7 +311,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.VaspToComputedEntryDrone">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L70-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L70-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.borg.hive.AbstractDrone" title="pymatgen.apps.borg.hive.AbstractDrone"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDrone</span></code></a></p>
 <p>VaspToEntryDrone assimilates directories containing VASP output to
 ComputedEntry/ComputedStructureEntry objects.</p>
@@ -338,13 +340,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.VaspToComputedEntryDrone.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L168-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L168-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.VaspToComputedEntryDrone.assimilate">
-<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L108-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L108-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate data in a directory path into a ComputedEntry object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -358,7 +360,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.VaspToComputedEntryDrone.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L180-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L180-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict Representation.</p>
@@ -371,7 +373,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.VaspToComputedEntryDrone.get_valid_paths">
-<span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/hive.py#L141-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.get_valid_paths" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/hive.py#L141-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.get_valid_paths" title="Link to this definition"></a></dt>
 <dd><p>Check if paths contains vasprun.xml or (POSCAR+OSZICAR).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -393,7 +395,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 data using Python’s multiprocessing.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BorgQueen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">drone</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rootpath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_of_drones</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/queen.py#L23-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BorgQueen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">drone</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rootpath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_of_drones</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/queen.py#L23-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>The Borg Queen controls the drones to assimilate data in an entire
 directory tree. Uses multiprocessing to speed up things considerably. It
@@ -418,25 +420,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen.get_data">
-<span class="sig-name descname"><span class="pre">get_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/queen.py#L89-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.get_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/queen.py#L89-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.get_data" title="Link to this definition"></a></dt>
 <dd><p>Get an list of assimilated objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen.load_data">
-<span class="sig-name descname"><span class="pre">load_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/queen.py#L104-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.load_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">load_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/queen.py#L104-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.load_data" title="Link to this definition"></a></dt>
 <dd><p>Load assimilated data from a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen.parallel_assimilate">
-<span class="sig-name descname"><span class="pre">parallel_assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rootpath</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/queen.py#L55-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.parallel_assimilate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parallel_assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rootpath</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/queen.py#L55-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.parallel_assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate the entire subdirectory structure in rootpath.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen.save_data">
-<span class="sig-name descname"><span class="pre">save_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/queen.py#L93-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.save_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/queen.py#L93-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.save_data" title="Link to this definition"></a></dt>
 <dd><p>Save the assimilated data to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -449,7 +451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen.serial_assimilate">
-<span class="sig-name descname"><span class="pre">serial_assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/queen.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.serial_assimilate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">serial_assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/queen.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.serial_assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate the entire subdirectory structure in rootpath serially.</p>
 </dd></dl>
 
@@ -457,7 +459,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.order_assimilation">
-<span class="sig-name descname"><span class="pre">order_assimilation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../apps/borg/queen.py#L110-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.order_assimilation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order_assimilation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../apps/borg/queen.py#L110-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.order_assimilation" title="Link to this definition"></a></dt>
 <dd><p>Internal helper method for BorgQueen to process assimilation.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.apps.html b/docs/pymatgen.apps.html
index 6aaaf070cde..b1f81be3fac 100644
--- a/docs/pymatgen.apps.html
+++ b/docs/pymatgen.apps.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.apps package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.apps package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.apps.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
diff --git a/docs/pymatgen.cli.html b/docs/pymatgen.cli.html
index 66e188adefd..69f087e1b27 100644
--- a/docs/pymatgen.cli.html
+++ b/docs/pymatgen.cli.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.cli package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.cli package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.cli.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -145,7 +147,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Script for plotting cross sections generated by FEFF found in xmu.dat files.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.feff_plot_cross_section.main">
-<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/feff_plot_cross_section.py#L23-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.feff_plot_cross_section.main" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/feff_plot_cross_section.py#L23-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.feff_plot_cross_section.main" title="Link to this definition"></a></dt>
 <dd><p>Main function.</p>
 </dd></dl>
 
@@ -156,7 +158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 either by site, element, or orbital.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.feff_plot_dos.main">
-<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/feff_plot_dos.py#L23-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.feff_plot_dos.main" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/feff_plot_dos.py#L23-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.feff_plot_dos.main" title="Link to this definition"></a></dt>
 <dd><p>Main function.</p>
 </dd></dl>
 
@@ -166,7 +168,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Command line script to get the chemical environment of a structure.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.get_environment.main">
-<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/get_environment.py#L14-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.get_environment.main" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/get_environment.py#L14-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.get_environment.main" title="Link to this definition"></a></dt>
 <dd><p>Main function for get_environment CLI.</p>
 </dd></dl>
 
@@ -176,7 +178,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>A master convenience script with many tools for vasp and structure analysis.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg.diff_incar">
-<span class="sig-name descname"><span class="pre">diff_incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg.py#L38-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.diff_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff_incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg.py#L38-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.diff_incar" title="Link to this definition"></a></dt>
 <dd><p>Handle diff commands.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -187,13 +189,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg.main">
-<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg.py#L78-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.main" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg.py#L78-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.main" title="Link to this definition"></a></dt>
 <dd><p>Handle main.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg.parse_view">
-<span class="sig-name descname"><span class="pre">parse_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg.py#L22-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.parse_view" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg.py#L22-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.parse_view" title="Link to this definition"></a></dt>
 <dd><p>Handle view commands.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -208,7 +210,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg analyze</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_analyze.analyze">
-<span class="sig-name descname"><span class="pre">analyze</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_analyze.py#L136-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.analyze" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_analyze.py#L136-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.analyze" title="Link to this definition"></a></dt>
 <dd><p>Master function controlling which analysis to call.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -219,7 +221,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_analyze.get_energies">
-<span class="sig-name descname"><span class="pre">get_energies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rootdir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reanalyze</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_analyze.py#L26-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rootdir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reanalyze</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_analyze.py#L26-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_energies" title="Link to this definition"></a></dt>
 <dd><p>Get energies of all vaspruns in directory (nested).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -238,7 +240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_analyze.get_magnetizations">
-<span class="sig-name descname"><span class="pre">get_magnetizations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ion_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_analyze.py#L94-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_magnetizations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magnetizations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ion_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_analyze.py#L94-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_magnetizations" title="Link to this definition"></a></dt>
 <dd><p>Get magnetization info from OUTCARs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -262,13 +264,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg config</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.add_config_var">
-<span class="sig-name descname"><span class="pre">add_config_var</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tokens</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_config.py#L255-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.add_config_var" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_config_var</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tokens</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_config.py#L255-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.add_config_var" title="Link to this definition"></a></dt>
 <dd><p>Add/update keys in .pmgrc.yaml config file.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.build_bader">
-<span class="sig-name descname"><span class="pre">build_bader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_config.py#L196-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_bader" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_bader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_config.py#L196-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_bader" title="Link to this definition"></a></dt>
 <dd><p>Build bader package.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -279,7 +281,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.build_enum">
-<span class="sig-name descname"><span class="pre">build_enum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_config.py#L169-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_enum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_enum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_config.py#L169-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_enum" title="Link to this definition"></a></dt>
 <dd><p>Build enum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -290,25 +292,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.configure_pmg">
-<span class="sig-name descname"><span class="pre">configure_pmg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Namespace</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_config.py#L281-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.configure_pmg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">configure_pmg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Namespace</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_config.py#L281-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.configure_pmg" title="Link to this definition"></a></dt>
 <dd><p>Handle configure command.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.install_software">
-<span class="sig-name descname"><span class="pre">install_software</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">install</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enumlib'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'bader'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_config.py#L224-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.install_software" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">install_software</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">install</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enumlib'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'bader'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_config.py#L224-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.install_software" title="Link to this definition"></a></dt>
 <dd><p>Install all optional external software.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.setup_cp2k_data">
-<span class="sig-name descname"><span class="pre">setup_cp2k_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cp2k_data_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_config.py#L27-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_cp2k_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_cp2k_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cp2k_data_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_config.py#L27-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_cp2k_data" title="Link to this definition"></a></dt>
 <dd><p>Setup CP2K basis and potential data directory.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.setup_potcars">
-<span class="sig-name descname"><span class="pre">setup_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_config.py#L105-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_potcars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_config.py#L105-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_potcars" title="Link to this definition"></a></dt>
 <dd><p>Setup POTCAR directories.</p>
 </dd></dl>
 
@@ -318,7 +320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg plot</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_chgint_plot">
-<span class="sig-name descname"><span class="pre">get_chgint_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L49-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_chgint_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chgint_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_plot.py#L49-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_chgint_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot integrated charge from CHGCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -338,7 +340,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_dos_plot">
-<span class="sig-name descname"><span class="pre">get_dos_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L17-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_dos_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_plot.py#L17-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_dos_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot DOS from vasprun.xml file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -349,7 +351,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_xrd_plot">
-<span class="sig-name descname"><span class="pre">get_xrd_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L80-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_xrd_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_xrd_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_plot.py#L80-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_xrd_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot XRD from structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -360,7 +362,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.plot">
-<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L91-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_plot.py#L91-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.plot" title="Link to this definition"></a></dt>
 <dd><p>Master control function calling other plot functions based on args.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -375,7 +377,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg potcar</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_potcar.gen_potcar">
-<span class="sig-name descname"><span class="pre">gen_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_potcar.py#L26-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.gen_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gen_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_potcar.py#L26-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.gen_potcar" title="Link to this definition"></a></dt>
 <dd><p>Generate POTCAR from POTCAR.spec in directories.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -389,7 +391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_potcar.generate_potcar">
-<span class="sig-name descname"><span class="pre">generate_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_potcar.py#L42-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.generate_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_potcar.py#L42-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.generate_potcar" title="Link to this definition"></a></dt>
 <dd><p>Generate POTCAR.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -400,7 +402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_potcar.proc_dir">
-<span class="sig-name descname"><span class="pre">proc_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">proc_file_function</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_potcar.py#L12-L23"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.proc_dir" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">proc_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">proc_file_function</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_potcar.py#L12-L23"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.proc_dir" title="Link to this definition"></a></dt>
 <dd><p>Process a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -418,7 +420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg structure</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.analyze_localenv">
-<span class="sig-name descname"><span class="pre">analyze_localenv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_structure.py#L49-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_localenv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze_localenv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_structure.py#L49-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_localenv" title="Link to this definition"></a></dt>
 <dd><p>Analyze local env of structures in files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -429,7 +431,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.analyze_structures">
-<span class="sig-name descname"><span class="pre">analyze_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_structure.py#L100-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_structure.py#L100-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_structures" title="Link to this definition"></a></dt>
 <dd><p>Master function to handle which operation to perform.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -440,7 +442,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.analyze_symmetry">
-<span class="sig-name descname"><span class="pre">analyze_symmetry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_structure.py#L33-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_symmetry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze_symmetry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_structure.py#L33-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_symmetry" title="Link to this definition"></a></dt>
 <dd><p>Analyze symmetry of structures in files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -451,7 +453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.compare_structures">
-<span class="sig-name descname"><span class="pre">compare_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_structure.py#L77-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.compare_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compare_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_structure.py#L77-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.compare_structures" title="Link to this definition"></a></dt>
 <dd><p>Compare structures in files for similarity using structure matcher.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -462,7 +464,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.convert_fmt">
-<span class="sig-name descname"><span class="pre">convert_fmt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_structure.py#L21-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.convert_fmt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convert_fmt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../cli/pmg_structure.py#L21-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.convert_fmt" title="Link to this definition"></a></dt>
 <dd><p>Convert files from one format to another.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.command_line.html b/docs/pymatgen.command_line.html
index 5892023c37c..6e267b03f27 100644
--- a/docs/pymatgen.command_line.html
+++ b/docs/pymatgen.command_line.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.command_line package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.command_line package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.command_line.html"/>
   <!--[if lt IE 9]>
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@@ -15,7 +17,7 @@
   
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-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
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     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -221,12 +223,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Bader decomposition of charge density”, Comput. Mater. Sci. 36, 254-360 (2006).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BaderAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgref_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cube_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bader_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_atomic_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/bader_caller.py#L50-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BaderAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgref_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cube_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bader_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_atomic_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/bader_caller.py#L50-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Perform Bader charge analysis for Cube files or VASP outputs.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.data" title="Link to this definition"></a></dt>
 <dd><p>Atomic data parsed from bader analysis.
 Each dictionary in the list has the keys:
 “atomic_vol”, “min_dist”, “charge”, “x”, “y”, “z”.</p>
@@ -239,7 +241,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_volume">
-<span class="sig-name descname"><span class="pre">vacuum_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_volume" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vacuum_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_volume" title="Link to this definition"></a></dt>
 <dd><p>Vacuum volume of the Bader analysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -250,7 +252,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_charge">
-<span class="sig-name descname"><span class="pre">vacuum_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vacuum_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_charge" title="Link to this definition"></a></dt>
 <dd><p>Vacuum charge of the Bader analysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -261,7 +263,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.nelectrons">
-<span class="sig-name descname"><span class="pre">nelectrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.nelectrons" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nelectrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.nelectrons" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons of the Bader analysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -272,7 +274,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.chgcar">
-<span class="sig-name descname"><span class="pre">chgcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.chgcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chgcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.chgcar" title="Link to this definition"></a></dt>
 <dd><p>Chgcar object associated with input CHGCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -283,7 +285,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.atomic_densities">
-<span class="sig-name descname"><span class="pre">atomic_densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.atomic_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.atomic_densities" title="Link to this definition"></a></dt>
 <dd><p>List of charge densities for each
 atom centered on the atom. Each dictionary has the keys:
 “data”, “shift”, “dim”, where “data” is the charge density array,
@@ -313,7 +315,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.from_path">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/bader_caller.py#L439-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.from_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/bader_caller.py#L439-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.from_path" title="Link to this definition"></a></dt>
 <dd><p>Convenient constructor that takes in the path name of VASP run
 to perform Bader analysis.</p>
 <dl class="field-list simple">
@@ -331,7 +333,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_charge">
-<span class="sig-name descname"><span class="pre">get_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/bader_caller.py#L301-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/bader_caller.py#L301-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the charge on a particular atom. This is the “raw”
 charge generated by the Bader program, not a partial atomic charge. If the cube file
 is a spin-density file, then this will return the spin density per atom with
@@ -351,7 +353,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_charge_decorated_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/bader_caller.py#L353-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge_decorated_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/bader_caller.py#L353-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a charge decorated structure.</p>
 <p>Note, this assumes that the Bader analysis was correctly performed on a file
 with electron densities</p>
@@ -359,7 +361,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_transfer">
-<span class="sig-name descname"><span class="pre">get_charge_transfer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/bader_caller.py#L315-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_transfer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge_transfer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/bader_caller.py#L315-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_transfer" title="Link to this definition"></a></dt>
 <dd><p>Get the charge transferred for a particular atom. A positive value means
 that the site has gained electron density (i.e. exhibits anionic character)
 whereas a negative value means the site has lost electron density (i.e. exhibits
@@ -383,7 +385,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">average</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/bader_caller.py#L382-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">average</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/bader_caller.py#L382-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a property-decorated structure from the Bader analysis.</p>
 <p>This is distinct from getting charge decorated structure, which assumes
 the “standard” Bader analysis of electron densities followed by converting
@@ -414,7 +416,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_oxidation_state_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_oxidation_state_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nelects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/bader_caller.py#L364-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_oxidation_state_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_oxidation_state_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nelects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/bader_caller.py#L364-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_oxidation_state_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get an oxidation state decorated structure based on bader analysis results.
 Each site is assigned a charge based on the computed partial atomic charge from bader.</p>
 <p>Note, this assumes that the Bader analysis was correctly performed on a file
@@ -434,7 +436,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_partial_charge">
-<span class="sig-name descname"><span class="pre">get_partial_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/bader_caller.py#L336-L351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_partial_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_partial_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/bader_caller.py#L336-L351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_partial_charge" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the partial charge on a particular atom. This is
 simply the negative value of the charge transferred. A positive value indicates
 that the atom has cationic character, whereas a negative value indicates the
@@ -456,7 +458,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.summary" title="Link to this definition"></a></dt>
 <dd><p>Dict summary of key analysis, e.g. atomic volume, charge, etc.</p>
 </dd></dl>
 
@@ -464,7 +466,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.bader_analysis_from_objects">
-<span class="sig-name descname"><span class="pre">bader_analysis_from_objects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/bader_caller.py#L552-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_objects" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bader_analysis_from_objects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/bader_caller.py#L552-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_objects" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to run Bader analysis from a set
 of pymatgen Chgcar and Potcar objects.</p>
 <p>This method will:</p>
@@ -489,7 +491,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.bader_analysis_from_path">
-<span class="sig-name descname"><span class="pre">bader_analysis_from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/bader_caller.py#L494-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bader_analysis_from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/bader_caller.py#L494-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_path" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to run Bader analysis on a folder containing
 typical VASP output files.</p>
 <p>This method will:</p>
@@ -550,7 +552,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (2010) 2455-2468.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargemolAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomic_densities_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_chargemol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/chargemol_caller.py#L77-L589"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargemolAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomic_densities_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_chargemol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/chargemol_caller.py#L77-L589"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Chargemol analysis for DDEC3, DDEC6, and/or CM5 population analyses,
 including the calculation of partial atomic charges, atomic spin moments,
@@ -572,7 +574,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_bond_order">
-<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index_from</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_to</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/chargemol_caller.py#L331-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_bond_order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index_from</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_to</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/chargemol_caller.py#L331-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_bond_order" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the bond order between two atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -592,7 +594,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge">
-<span class="sig-name descname"><span class="pre">get_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ddec'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm5'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/chargemol_caller.py#L283-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ddec'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm5'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/chargemol_caller.py#L283-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the charge on a particular atom using the same
 sign convention as the BaderAnalysis. Note that this is <em>not</em> the partial
 atomic charge. This value is nelect (e.g. ZVAL from the POTCAR) + the
@@ -621,7 +623,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge_transfer">
-<span class="sig-name descname"><span class="pre">get_charge_transfer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/chargemol_caller.py#L261-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge_transfer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge_transfer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/chargemol_caller.py#L261-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge_transfer" title="Link to this definition"></a></dt>
 <dd><p>Get the charge transferred for a particular atom. A positive value means
 that the site has gained electron density (i.e. exhibits anionic character)
 whereas a negative value means the site has lost electron density (i.e. exhibits
@@ -645,7 +647,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_partial_charge">
-<span class="sig-name descname"><span class="pre">get_partial_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ddec'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm5'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/chargemol_caller.py#L315-L329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_partial_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_partial_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ddec'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm5'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/chargemol_caller.py#L315-L329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_partial_charge" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the partial atomic charge on a particular atom.
 This is the value printed in the Chargemol analysis.</p>
 <dl class="field-list simple">
@@ -660,7 +662,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_property_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_property_decorated_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/chargemol_caller.py#L479-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_property_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_property_decorated_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/chargemol_caller.py#L479-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_property_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Takes CHGCAR’s structure object and updates it with properties
 from the Chargemol analysis.</p>
 <dl class="field-list simple">
@@ -672,7 +674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/chargemol_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/chargemol_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary" title="Link to this definition"></a></dt>
 <dd><p>A dictionary summary of the Chargemol analysis
 {</p>
 <blockquote>
@@ -736,7 +738,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (<a class="reference external" href="https://doi.org/10.1016/j.cpc.2008.07.018">https://doi.org/10.1016/j.cpc.2008.07.018</a>)</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Analysis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2Analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stderr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpreport</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/critic2_caller.py#L415-L912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2Analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stderr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpreport</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/critic2_caller.py#L415-L912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Process the standard output from critic2 into pymatgen-compatible objects.</p>
 <p>This class is used to store results from the Critic2Caller.</p>
@@ -784,7 +786,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Analysis.get_critical_point_for_site">
-<span class="sig-name descname"><span class="pre">get_critical_point_for_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/critic2_caller.py#L611-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.get_critical_point_for_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_critical_point_for_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/critic2_caller.py#L611-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.get_critical_point_for_site" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>n</strong> (<em>int</em>) – Site index.</p>
@@ -797,7 +799,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Analysis.get_volume_and_charge_for_site">
-<span class="sig-name descname"><span class="pre">get_volume_and_charge_for_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/critic2_caller.py#L621-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.get_volume_and_charge_for_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volume_and_charge_for_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/critic2_caller.py#L621-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.get_volume_and_charge_for_site" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>idx</strong> – Site index.</p>
@@ -813,7 +815,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Analysis.structure_graph">
-<span class="sig-name descname"><span class="pre">structure_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">include_critical_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('bond',</span> <span class="pre">'ring',</span> <span class="pre">'cage')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/critic2_caller.py#L496-L609"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.structure_graph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">include_critical_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('bond',</span> <span class="pre">'ring',</span> <span class="pre">'cage')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/critic2_caller.py#L496-L609"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.structure_graph" title="Link to this definition"></a></dt>
 <dd><p>A StructureGraph object describing bonding information in the crystal.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -830,7 +832,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Caller">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2Caller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_script</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/critic2_caller.py#L81-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2Caller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_script</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/critic2_caller.py#L81-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Call critic2 and store standard output for further processing.</p>
 <p>Run Critic2 on a given input script.</p>
@@ -841,7 +843,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Caller.from_chgcar">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_chgcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgcar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgcar_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_input_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cml</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_json</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/critic2_caller.py#L124-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller.from_chgcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_chgcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgcar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgcar_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_input_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cml</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_json</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/critic2_caller.py#L124-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller.from_chgcar" title="Link to this definition"></a></dt>
 <dd><p>Run Critic2 in automatic mode on a supplied structure, charge
 density (chgcar) and reference charge density (chgcar_ref).</p>
 <p>The reason for a separate reference field is that in
@@ -903,7 +905,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Caller.from_path">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/critic2_caller.py#L255-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller.from_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/critic2_caller.py#L255-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller.from_path" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to run critic2 analysis on a folder with typical VASP output files.</p>
 <p>This method will:</p>
 <p>1. Look for files CHGCAR, AECAR0, AECAR2, POTCAR or their gzipped
@@ -928,7 +930,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPoint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CriticalPoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_group</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field_gradient</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field_hessian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/critic2_caller.py#L347-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CriticalPoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_group</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field_gradient</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field_hessian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/critic2_caller.py#L347-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Access information about a critical point and the field values at that point.</p>
 <p>Characterize a critical point from a topological
@@ -952,7 +954,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPoint.ellipticity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ellipticity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.ellipticity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ellipticity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.ellipticity" title="Link to this definition"></a></dt>
 <dd><p>Most meaningful for bond critical points, can be physically interpreted as e.g.
 degree of pi-bonding in organic molecules. Consult literature for more info.</p>
 <dl class="field-list simple">
@@ -967,13 +969,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPoint.laplacian">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">laplacian</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.laplacian" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">laplacian</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.laplacian" title="Link to this definition"></a></dt>
 <dd><p>The Laplacian of the field at the critical point.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPoint.type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.command_line.critic2_caller.CriticalPointType" title="pymatgen.command_line.critic2_caller.CriticalPointType"><span class="pre">CriticalPointType</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.command_line.critic2_caller.CriticalPointType" title="pymatgen.command_line.critic2_caller.CriticalPointType"><span class="pre">CriticalPointType</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.type" title="Link to this definition"></a></dt>
 <dd><p>Instance of CriticalPointType.</p>
 </dd></dl>
 
@@ -981,39 +983,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CriticalPointType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/critic2_caller.py#L314-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CriticalPointType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/critic2_caller.py#L314-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type for the different varieties of critical point.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType.bond">
-<span class="sig-name descname"><span class="pre">bond</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bond'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.bond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bond</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bond'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.bond" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType.cage">
-<span class="sig-name descname"><span class="pre">cage</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cage'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.cage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cage</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cage'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.cage" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType.nnattr">
-<span class="sig-name descname"><span class="pre">nnattr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nnattr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.nnattr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nnattr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nnattr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.nnattr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType.nucleus">
-<span class="sig-name descname"><span class="pre">nucleus</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nucleus'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.nucleus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nucleus</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nucleus'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.nucleus" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType.ring">
-<span class="sig-name descname"><span class="pre">ring</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'ring'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.ring" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ring</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'ring'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.ring" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.get_filepath">
-<span class="sig-name descname"><span class="pre">get_filepath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/critic2_caller.py#L325-L344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.get_filepath" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_filepath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/critic2_caller.py#L325-L344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.get_filepath" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1048,18 +1050,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Sci. 136 144-149 (May 2017)</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.command_line.enumlib_caller.EnumError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnumError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/enumlib_caller.py#L402-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.EnumError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnumError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/enumlib_caller.py#L402-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.EnumError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseException</span></code></p>
 <p>Error subclass for enumeration errors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.enumlib_caller.EnumlibAdaptor">
-<span class="sig-name descname"><span class="pre">EnumlibAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enum_precision_parameter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_ordered_symmetry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L56-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.EnumlibAdaptor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">EnumlibAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enum_precision_parameter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_ordered_symmetry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L56-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.EnumlibAdaptor" title="Link to this definition"></a></dt>
 <dd><p>An adaptor for enumlib.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.enumlib_caller.structures">
-<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/enumlib_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/enumlib_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.structures" title="Link to this definition"></a></dt>
 <dd><p>all enumerated structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1078,7 +1080,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 WARNING: you need to have GULP installed on your system.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.BuckinghamPotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BuckinghamPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bush_lewis_flag</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L787-L864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.BuckinghamPotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BuckinghamPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bush_lewis_flag</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L787-L864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.BuckinghamPotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate the Buckingham Potential Table from the bush.lib and lewis.lib.</p>
 <p>Ref:
@@ -1095,7 +1097,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpCaller">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpCaller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L632-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpCaller" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpCaller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L632-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpCaller" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Run gulp from command line.</p>
 <p>Initialize with the executable if not in the standard path.</p>
@@ -1106,7 +1108,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpCaller.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gin</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L659-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpCaller.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gin</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L659-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpCaller.run" title="Link to this definition"></a></dt>
 <dd><p>Run GULP using the gin as input.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1125,7 +1127,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpConvergenceError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpConvergenceError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L770-L784"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpConvergenceError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpConvergenceError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L770-L784"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpConvergenceError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for GULP.
 Raised when proper convergence is not reached in Mott-Littleton
@@ -1139,7 +1141,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L754-L767"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L754-L767"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for GULP.
 Raised when the GULP gives an error.</p>
@@ -1152,12 +1154,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpIO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L235-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpIO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L235-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>To generate GULP input and process output.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.buckingham_input">
-<span class="sig-name descname"><span class="pre">buckingham_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">library</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L371-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.buckingham_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">buckingham_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">library</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L371-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.buckingham_input" title="Link to this definition"></a></dt>
 <dd><p>Get a GULP input for an oxide structure and buckingham potential
 from library.</p>
 <dl class="field-list simple">
@@ -1175,7 +1177,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.buckingham_potential">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">buckingham_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L390-L457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.buckingham_potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">buckingham_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L390-L457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.buckingham_potential" title="Link to this definition"></a></dt>
 <dd><p>Generate species, buckingham, and spring options for an oxide structure
 using the parameters in default libraries.</p>
 <dl class="simple">
@@ -1200,7 +1202,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.get_energy">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L516-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.get_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L516-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>gout</strong> (<em>str</em>) – GULP output string.</p>
@@ -1213,7 +1215,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.get_relaxed_structure">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_relaxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L535-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.get_relaxed_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_relaxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L535-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.get_relaxed_structure" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>gout</strong> (<em>str</em>) – GULP output string.</p>
@@ -1229,7 +1231,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.keyword_line">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">keyword_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L238-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.keyword_line" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">keyword_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L238-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.keyword_line" title="Link to this definition"></a></dt>
 <dd><p>Check if the input args are proper gulp keywords and
 generates the 1st line of gulp input. Full keywords are expected.</p>
 <dl class="field-list simple">
@@ -1241,7 +1243,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.library_line">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">library_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L337-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.library_line" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">library_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L337-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.library_line" title="Link to this definition"></a></dt>
 <dd><p>Specify GULP library file to read species and potential parameters.
 If using library don’t specify species and potential
 in the input file and vice versa. Make sure the elements of
@@ -1258,7 +1260,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.specie_potential_lines">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">specie_potential_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L314-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.specie_potential_lines" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">specie_potential_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L314-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.specie_potential_lines" title="Link to this definition"></a></dt>
 <dd><p>Generate GULP input species and potential string for pymatgen structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1288,7 +1290,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.structure_lines">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anion_shell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_shell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L252-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.structure_lines" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anion_shell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_shell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L252-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.structure_lines" title="Link to this definition"></a></dt>
 <dd><p>Generate GULP input string corresponding to pymatgen structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1321,7 +1323,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.tersoff_input">
-<span class="sig-name descname"><span class="pre">tersoff_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">keywords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L459-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.tersoff_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tersoff_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">keywords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L459-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.tersoff_input" title="Link to this definition"></a></dt>
 <dd><p>Get a GULP input with Tersoff potential for an oxide structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1339,7 +1341,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.tersoff_potential">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tersoff_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L483-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.tersoff_potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tersoff_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L483-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.tersoff_potential" title="Link to this definition"></a></dt>
 <dd><p>Generate the species, Tersoff potential lines for an oxide structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1352,7 +1354,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.TersoffPotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TersoffPotential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L867-L878"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.TersoffPotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TersoffPotential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L867-L878"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.TersoffPotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate Tersoff Potential Table from “OxideTersoffPotentialentials” file.</p>
 <p>Init TersoffPotential.</p>
@@ -1360,7 +1362,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.get_energy_buckingham">
-<span class="sig-name descname"><span class="pre">get_energy_buckingham</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('optimise',</span> <span class="pre">'conp',</span> <span class="pre">'qok')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L718-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_buckingham" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy_buckingham</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('optimise',</span> <span class="pre">'conp',</span> <span class="pre">'qok')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L718-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_buckingham" title="Link to this definition"></a></dt>
 <dd><p>Compute the energy of a structure using Buckingham potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1377,7 +1379,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.get_energy_relax_structure_buckingham">
-<span class="sig-name descname"><span class="pre">get_energy_relax_structure_buckingham</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('optimise',</span> <span class="pre">'conp')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L735-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_relax_structure_buckingham" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy_relax_structure_buckingham</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('optimise',</span> <span class="pre">'conp')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L735-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_relax_structure_buckingham" title="Link to this definition"></a></dt>
 <dd><p>Relax a structure and compute the energy using Buckingham potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1394,7 +1396,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.get_energy_tersoff">
-<span class="sig-name descname"><span class="pre">get_energy_tersoff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/gulp_caller.py#L704-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_tersoff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy_tersoff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/gulp_caller.py#L704-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_tersoff" title="Link to this definition"></a></dt>
 <dd><p>Compute the energy of a structure using Tersoff potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1413,37 +1415,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <a class="reference external" href="https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/">https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Sqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bestsqs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">objective_function</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allsqs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clusters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/mcsqs_caller.py#L23-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Sqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bestsqs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">objective_function</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allsqs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clusters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/mcsqs_caller.py#L23-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Return type for run_mcsqs.</p>
 <p>Create new instance of Sqs(bestsqs, objective_function, allsqs, clusters, directory)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs.allsqs">
-<span class="sig-name descname"><span class="pre">allsqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.allsqs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allsqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.allsqs" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs.bestsqs">
-<span class="sig-name descname"><span class="pre">bestsqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.bestsqs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bestsqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.bestsqs" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs.clusters">
-<span class="sig-name descname"><span class="pre">clusters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.clusters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clusters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.clusters" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs.directory">
-<span class="sig-name descname"><span class="pre">directory</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.directory" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">directory</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.directory" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs.objective_function">
-<span class="sig-name descname"><span class="pre">objective_function</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.objective_function" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">objective_function</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.objective_function" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -1451,7 +1453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.run_mcsqs">
-<span class="sig-name descname"><span class="pre">run_mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">clusters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L33-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.run_mcsqs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run_mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">clusters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L33-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.run_mcsqs" title="Link to this definition"></a></dt>
 <dd><p>Helper function for calling mcsqs with different arguments
 :param structure: Disordered pymatgen Structure object
 :type structure: Structure
@@ -1513,13 +1515,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and R. W. Chantrell. J. Phys.: Condens. Matter 26, 103202 (2014)</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VampireCaller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mc_box_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equil_timesteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mc_timesteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">save_inputs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">avg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_input_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/vampire_caller.py#L37-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VampireCaller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mc_box_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equil_timesteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mc_timesteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">save_inputs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">avg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_input_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/vampire_caller.py#L37-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Run Vampire on a material with magnetic ordering and exchange parameter
 information to compute the critical temperature with classical Monte Carlo.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.sgraph">
-<span class="sig-name descname"><span class="pre">sgraph</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.sgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sgraph</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.sgraph" title="Link to this definition"></a></dt>
 <dd><p>Ground state graph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1530,7 +1532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.unique_site_ids">
-<span class="sig-name descname"><span class="pre">unique_site_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.unique_site_ids" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unique_site_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.unique_site_ids" title="Link to this definition"></a></dt>
 <dd><p>Maps each site to its unique identifier</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1541,7 +1543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.nn_interactions">
-<span class="sig-name descname"><span class="pre">nn_interactions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.nn_interactions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nn_interactions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.nn_interactions" title="Link to this definition"></a></dt>
 <dd><p>{i: j} pairs of NN interactions
 between unique sites.</p>
 <dl class="field-list simple">
@@ -1553,7 +1555,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.ex_params">
-<span class="sig-name descname"><span class="pre">ex_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.ex_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ex_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.ex_params" title="Link to this definition"></a></dt>
 <dd><p>Exchange parameter values (meV/atom)</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1564,7 +1566,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.mft_t">
-<span class="sig-name descname"><span class="pre">mft_t</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mft_t" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mft_t</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mft_t" title="Link to this definition"></a></dt>
 <dd><p>Mean field theory estimate of critical T</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1575,7 +1577,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.mat_name">
-<span class="sig-name descname"><span class="pre">mat_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mat_name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mat_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mat_name" title="Link to this definition"></a></dt>
 <dd><p>Formula unit label for input files</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1586,7 +1588,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.mat_id_dict">
-<span class="sig-name descname"><span class="pre">mat_id_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mat_id_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mat_id_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mat_id_dict" title="Link to this definition"></a></dt>
 <dd><p>Maps sites to material id # for vampire
 indexing.</p>
 <dl class="field-list simple">
@@ -1619,7 +1621,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.parse_stdout">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_stdout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vamp_stdout</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_mats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/vampire_caller.py#L369-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.parse_stdout" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_stdout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vamp_stdout</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_mats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/vampire_caller.py#L369-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.parse_stdout" title="Link to this definition"></a></dt>
 <dd><p>Parse stdout from Vampire.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1642,7 +1644,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VampireOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parsed_out</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmats</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">critical_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../command_line/vampire_caller.py#L403-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VampireOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parsed_out</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmats</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">critical_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../command_line/vampire_caller.py#L403-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This class processes results from a Vampire Monte Carlo simulation
 and parses the critical temperature.</p>
diff --git a/docs/pymatgen.core.html b/docs/pymatgen.core.html
index 114487dbb86..9554e39d0de 100644
--- a/docs/pymatgen.core.html
+++ b/docs/pymatgen.core.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.core package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.core package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
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   <!--[if lt IE 9]>
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@@ -15,7 +17,7 @@
   
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         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
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     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -1460,7 +1462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Molecule analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/bonds.py#L36-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/bonds.py#L36-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A covalent bond between two sites.</p>
 <p>Initialize a covalent bond between two sites.</p>
@@ -1474,7 +1476,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond.get_bond_order">
-<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/bonds.py#L57-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.get_bond_order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/bonds.py#L57-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.get_bond_order" title="Link to this definition"></a></dt>
 <dd><p>The bond order according the distance between the two sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1501,7 +1503,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond.is_bonded">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_bonded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/bonds.py#L83-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.is_bonded" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_bonded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/bonds.py#L83-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.is_bonded" title="Link to this definition"></a></dt>
 <dd><p>Check if two sites are bonded, up to a certain limit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1529,7 +1531,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond.length">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">length</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/bonds.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.length" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">length</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/bonds.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.length" title="Link to this definition"></a></dt>
 <dd><p>Length of the bond.</p>
 </dd></dl>
 
@@ -1537,7 +1539,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.get_bond_length">
-<span class="sig-name descname"><span class="pre">get_bond_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/bonds.py#L197-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.get_bond_length" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bond_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/bonds.py#L197-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.get_bond_length" title="Link to this definition"></a></dt>
 <dd><p>Get the bond length between two species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1565,7 +1567,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.get_bond_order">
-<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/bonds.py#L151-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.get_bond_order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/bonds.py#L151-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.get_bond_order" title="Link to this definition"></a></dt>
 <dd><p>Calculate the bond order given the distance of 2 species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1594,7 +1596,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.obtain_all_bond_lengths">
-<span class="sig-name descname"><span class="pre">obtain_all_bond_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/bonds.py#L122-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.obtain_all_bond_lengths" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">obtain_all_bond_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/bonds.py#L122-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.obtain_all_bond_lengths" title="Link to this definition"></a></dt>
 <dd><p>Obtain bond lengths for all bond orders from bond length database.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1619,7 +1621,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and a ChemicalPotential class to represent potentials.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.composition.ChemicalPotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L1274-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L1274-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Represent set of chemical potentials. Can be: multiplied/divided by a Number
 multiplied by a Composition (returns an energy) added/subtracted with other ChemicalPotentials.</p>
@@ -1633,7 +1635,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.ChemicalPotential.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L1319-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L1319-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential.get_energy" title="Link to this definition"></a></dt>
 <dd><p>Calculate the energy of a composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1649,7 +1651,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L37-L1220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L37-L1220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Hashable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
 <p>Represents a Composition, which is essentially a {element:amount} mapping
 type. Composition is written to be immutable and hashable,
@@ -1714,7 +1716,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses">
-<span class="sig-name descname"><span class="pre">add_charges_from_oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L843-L893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_charges_from_oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L843-L893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses" title="Link to this definition"></a></dt>
 <dd><p>Assign oxidation states based on guessed oxidation states.</p>
 <p>See <cite>oxi_state_guesses</cite> for an explanation of how oxidation states are
 guessed. This operation uses the set of oxidation states for each site
@@ -1752,7 +1754,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.almost_equals">
-<span class="sig-name descname"><span class="pre">almost_equals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L290-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.almost_equals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">almost_equals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L290-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.almost_equals" title="Link to this definition"></a></dt>
 <dd><p>Get true if compositions are equal within a tolerance.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1767,19 +1769,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.alphabetical_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.alphabetical_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.alphabetical_formula" title="Link to this definition"></a></dt>
 <dd><p>A formula string, with elements sorted by alphabetically
 e.g. Fe4 Li4 O16 P4.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.amount_tolerance">
-<span class="sig-name descname"><span class="pre">amount_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.amount_tolerance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">amount_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.amount_tolerance" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.anonymized_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anonymized_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.anonymized_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anonymized_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.anonymized_formula" title="Link to this definition"></a></dt>
 <dd><p>An anonymized formula. Unique species are arranged in ordering of
 increasing amounts and assigned ascending alphabets. Useful for
 prototyping formulas. For example, all stoichiometric perovskites have
@@ -1788,7 +1790,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L670-L681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L670-L681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Subtly different from get_el_amt_dict in that they keys here are str(Element)
 instead of Element.symbol.</p>
 <dl class="field-list simple">
@@ -1807,13 +1809,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.average_electroneg">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_electroneg</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.average_electroneg" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_electroneg</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.average_electroneg" title="Link to this definition"></a></dt>
 <dd><p>Average electronegativity of the composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge" title="Link to this definition"></a></dt>
 <dd><p>Total charge based on oxidation states. If any oxidation states
 are None or they’re all 0, returns None. Use add_charges_from_oxi_state_guesses to
 assign oxidation states to elements based on charge balancing.</p>
@@ -1821,7 +1823,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.charge_balanced">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge_balanced</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge_balanced" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge_balanced</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge_balanced" title="Link to this definition"></a></dt>
 <dd><p>True if composition is charge balanced, False otherwise. If any oxidation states
 are None, returns None. Use add_charges_from_oxi_state_guesses to assign oxidation
 states to elements.</p>
@@ -1829,12 +1831,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.charge_balanced_tolerance">
-<span class="sig-name descname"><span class="pre">charge_balanced_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge_balanced_tolerance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge_balanced_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge_balanced_tolerance" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.chemical_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.chemical_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.chemical_system" title="Link to this definition"></a></dt>
 <dd><p>The chemical system of a Composition, for example “O-Si” for
 SiO2. Chemical system is a string of a list of elements
 sorted alphabetically and joined by dashes, by convention for use
@@ -1843,13 +1845,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.chemical_system_set">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.chemical_system_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.chemical_system_set" title="Link to this definition"></a></dt>
 <dd><p>The set of elements in the Composition. E.g. {“O”, “Si”} for SiO2.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.contains_element_type">
-<span class="sig-name descname"><span class="pre">contains_element_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">category</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L528-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.contains_element_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contains_element_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">category</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L528-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.contains_element_type" title="Link to this definition"></a></dt>
 <dd><p>Check if Composition contains any elements matching a given category.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1869,32 +1871,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L317-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L317-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.copy" title="Link to this definition"></a></dt>
 <dd><p>A copy of the composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.element_composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.element_composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.element_composition" title="Link to this definition"></a></dt>
 <dd><p>The composition replacing any species by the corresponding element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.elements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.elements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.elements" title="Link to this definition"></a></dt>
 <dd><p>List of elements in Composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.formula" title="Link to this definition"></a></dt>
 <dd><p>A formula string, with elements sorted by electronegativity,
 e.g. Li4 Fe4 P4 O16.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.fractional_composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fractional_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.fractional_composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fractional_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.fractional_composition" title="Link to this definition"></a></dt>
 <dd><p>The normalized composition in which the amounts of each species sum to
 1.
 E.g. “Fe2 O3”.fractional_composition = “Fe0.4 O0.6”.</p>
@@ -1902,7 +1904,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L628-L639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L628-L639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a composition from a dict generated by as_dict(). Strictly not
 necessary given that the standard constructor already takes in such an
 input, but this method preserves the standard pymatgen API of having
@@ -1917,7 +1919,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.from_weight_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_weight_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L641-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_weight_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_weight_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L641-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_weight_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a Composition based on a dict of atomic fractions calculated
 from a dict of weight fractions. Allows for quick creation of the class
 from weight-based notations commonly used in the industry, such as
@@ -1934,7 +1936,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_atomic_fraction">
-<span class="sig-name descname"><span class="pre">get_atomic_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L505-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_atomic_fraction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atomic_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L505-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_atomic_fraction" title="Link to this definition"></a></dt>
 <dd><p>Calculate atomic fraction of an Element or Species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1948,7 +1950,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_el_amt_dict">
-<span class="sig-name descname"><span class="pre">get_el_amt_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L659-L668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_el_amt_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_el_amt_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L659-L668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_el_amt_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p><dl class="simple">
@@ -1965,7 +1967,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_integer_formula_and_factor">
-<span class="sig-name descname"><span class="pre">get_integer_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L412-L441"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_integer_formula_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_integer_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L412-L441"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_integer_formula_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Calculate an integer formula and factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1991,7 +1993,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_reduced_composition_and_factor">
-<span class="sig-name descname"><span class="pre">get_reduced_composition_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L373-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_reduced_composition_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reduced_composition_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L373-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_reduced_composition_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Calculate a reduced composition and factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2003,7 +2005,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_reduced_formula_and_factor">
-<span class="sig-name descname"><span class="pre">get_reduced_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L383-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_reduced_formula_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reduced_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L383-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_reduced_formula_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Calculate a reduced formula and factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2025,7 +2027,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_wt_fraction">
-<span class="sig-name descname"><span class="pre">get_wt_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L516-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_wt_fraction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_wt_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L516-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_wt_fraction" title="Link to this definition"></a></dt>
 <dd><p>Calculate weight fraction of an Element or Species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2042,7 +2044,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.hill_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hill_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.hill_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hill_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.hill_formula" title="Link to this definition"></a></dt>
 <dd><p>The Hill system (or Hill notation) is a system of writing empirical chemical
 formulas, molecular chemical formulas and components of a condensed formula such
 that the number of carbon atoms in a molecule is indicated first, the number of
@@ -2054,13 +2056,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.is_element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.is_element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.is_element" title="Link to this definition"></a></dt>
 <dd><p>True if composition is an element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.iupac_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">iupac_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.iupac_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">iupac_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.iupac_formula" title="Link to this definition"></a></dt>
 <dd><p>A formula string, with elements sorted by the IUPAC
 electronegativity ordering defined in Table VI of “Nomenclature of
 Inorganic Chemistry (IUPAC Recommendations 2005)”. This ordering
@@ -2072,19 +2074,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.num_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.num_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.num_atoms" title="Link to this definition"></a></dt>
 <dd><p>Total number of atoms in Composition. For negative amounts, sum
 of absolute values.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.oxi_prob">
-<span class="sig-name descname"><span class="pre">oxi_prob</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_prob" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxi_prob</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_prob" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.oxi_state_guesses">
-<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L749-L790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_state_guesses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L749-L790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_state_guesses" title="Link to this definition"></a></dt>
 <dd><p>Check if the composition is charge-balanced and returns back all
 charge-balanced oxidation state combinations. Composition must have
 integer values. Note that more num_atoms in the composition gives
@@ -2130,7 +2132,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranked_compositions_from_indeterminate_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fuzzy_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lock_if_strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L1043-L1079"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranked_compositions_from_indeterminate_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fuzzy_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lock_if_strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L1043-L1079"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula" title="Link to this definition"></a></dt>
 <dd><p>Takes in a formula where capitalization might not be correctly entered,
 and suggests a ranked list of potential Composition matches.
 Author: Anubhav Jain.</p>
@@ -2153,21 +2155,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.reduced_composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.reduced_composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.reduced_composition" title="Link to this definition"></a></dt>
 <dd><p>The reduced composition, i.e. amounts normalized by greatest common denominator.
 E.g. “Fe4 P4 O16”.reduced_composition = “Fe P O4”.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.reduced_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.reduced_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.reduced_formula" title="Link to this definition"></a></dt>
 <dd><p>A pretty normalized formula, i.e., LiFePO4 instead of
 Li4Fe4P4O16.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.remove_charges">
-<span class="sig-name descname"><span class="pre">remove_charges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L895-L905"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.remove_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_charges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L895-L905"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.remove_charges" title="Link to this definition"></a></dt>
 <dd><p>Get a new Composition with charges from each Species removed.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2179,7 +2181,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.replace">
-<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elem_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L792-L841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.replace" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elem_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L792-L841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.replace" title="Link to this definition"></a></dt>
 <dd><p>Replace elements in a composition. Returns a new Composition, leaving the old one unchanged.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2198,12 +2200,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.special_formulas">
-<span class="sig-name descname"><span class="pre">special_formulas</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Cl':</span> <span class="pre">'Cl2',</span> <span class="pre">'CsO':</span> <span class="pre">'Cs2O2',</span> <span class="pre">'F':</span> <span class="pre">'F2',</span> <span class="pre">'H':</span> <span class="pre">'H2',</span> <span class="pre">'HO':</span> <span class="pre">'H2O2',</span> <span class="pre">'KO':</span> <span class="pre">'K2O2',</span> <span class="pre">'LiO':</span> <span class="pre">'Li2O2',</span> <span class="pre">'N':</span> <span class="pre">'N2',</span> <span class="pre">'NaO':</span> <span class="pre">'Na2O2',</span> <span class="pre">'O':</span> <span class="pre">'O2',</span> <span class="pre">'RbO':</span> <span class="pre">'Rb2O2'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.special_formulas" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">special_formulas</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Cl':</span> <span class="pre">'Cl2',</span> <span class="pre">'CsO':</span> <span class="pre">'Cs2O2',</span> <span class="pre">'F':</span> <span class="pre">'F2',</span> <span class="pre">'H':</span> <span class="pre">'H2',</span> <span class="pre">'HO':</span> <span class="pre">'H2O2',</span> <span class="pre">'KO':</span> <span class="pre">'K2O2',</span> <span class="pre">'LiO':</span> <span class="pre">'Li2O2',</span> <span class="pre">'N':</span> <span class="pre">'N2',</span> <span class="pre">'NaO':</span> <span class="pre">'Na2O2',</span> <span class="pre">'O':</span> <span class="pre">'O2',</span> <span class="pre">'RbO':</span> <span class="pre">'Rb2O2'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.special_formulas" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_data_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_data_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_data_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_data_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_data_dict" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 A dict with many keys and values relating to Composition/Formula,
 including reduced_cell_composition, unit_cell_composition,
@@ -2212,7 +2214,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L273-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L273-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Same output as __str__() but without spaces.</p>
@@ -2225,34 +2227,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_reduced_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_reduced_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_reduced_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_reduced_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_reduced_dict" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 dict[str, float]: element symbols mapped to reduced amount e.g. {“Fe”: 2.0, “O”:3.0}.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_weight_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_weight_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_weight_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_weight_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_weight_dict" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 dict[str, float] with weight fraction of each component {“Ti”: 0.90, “V”: 0.06, “Al”: 0.04}.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.total_electrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.total_electrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.total_electrons" title="Link to this definition"></a></dt>
 <dd><p>Total number of electrons in composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.valid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.valid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.valid" title="Link to this definition"></a></dt>
 <dd><p>True if Composition contains valid elements or species and
 False if the Composition contains any dummy species.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.weight">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.weight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.weight" title="Link to this definition"></a></dt>
 <dd><p>Total molecular weight of Composition.</p>
 </dd></dl>
 
@@ -2260,14 +2262,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.core.composition.CompositionError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L1331-L1332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.CompositionError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L1331-L1332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.CompositionError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for composition errors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.composition.reduce_formula">
-<span class="sig-name descname"><span class="pre">reduce_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sym_amt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/composition.py#L1223-L1271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.reduce_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reduce_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sym_amt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/composition.py#L1223-L1271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.reduce_formula" title="Link to this definition"></a></dt>
 <dd><p>Helper function to reduce a sym_amt dict to a reduced formula and factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2299,7 +2301,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and manipulate interfaces, including grain boundaries.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gb_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">join_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oriented_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L51-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gb_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">join_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oriented_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L51-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
 <p>Representation of grain boundary (GB). Implements additional
 attributes pertaining to GBs, but the init method does not actually implement any
@@ -2358,7 +2360,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L264-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L264-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Dictionary representation of GrainBoundary object.</p>
@@ -2368,25 +2370,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.bottom_grain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bottom_grain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.bottom_grain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bottom_grain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.bottom_grain" title="Link to this definition"></a></dt>
 <dd><p>The bottom grain (Structure) of the GB.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.coincidents">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coincidents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.coincidents" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coincidents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.coincidents" title="Link to this definition"></a></dt>
 <dd><p>A list of coincident sites.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L169-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L169-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of the GrainBoundary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L283-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L283-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate GrainBoundary from a dict created by as_dict().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2400,7 +2402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.get_sorted_structure">
-<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L186-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.get_sorted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L186-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.get_sorted_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a sorted copy of the Structure. The parameters have the same
 meaning as in list.sort. By default, sites are sorted by the
 electronegativity of the species. Note that Slab has to override this
@@ -2420,13 +2422,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.sigma">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sigma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.sigma" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sigma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.sigma" title="Link to this definition"></a></dt>
 <dd><p>The sigma value of the GB. If using ‘quick_gen’ to generate GB, this value is not valid.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.sigma_from_site_prop">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sigma_from_site_prop</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.sigma_from_site_prop" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sigma_from_site_prop</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.sigma_from_site_prop" title="Link to this definition"></a></dt>
 <dd><p>The sigma value of the GB from site properties.
 If the GB structure merge some atoms due to the atoms too close with
 each other, this property will not work.</p>
@@ -2434,7 +2436,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.top_grain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">top_grain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.top_grain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">top_grain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.top_grain" title="Link to this definition"></a></dt>
 <dd><p>The top grain (Structure) of the GB.</p>
 </dd></dl>
 
@@ -2442,7 +2444,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L313-L2373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L313-L2373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate grain boundaries (GBs) from bulk conventional cell (FCC, BCC can
 from the primitive cell), and works for Cubic, Tetragonal, Orthorhombic,
@@ -2479,7 +2481,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_possible_plane_cubic">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_possible_plane_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Twist'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Symmetric</span> <span class="pre">tilt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Normal</span> <span class="pre">tilt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Mixed'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L1902-L1969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_possible_plane_cubic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_possible_plane_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Twist'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Symmetric</span> <span class="pre">tilt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Normal</span> <span class="pre">tilt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Mixed'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L1902-L1969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_possible_plane_cubic" title="Link to this definition"></a></dt>
 <dd><p>Find all possible plane combinations for GBs given a rotation axis and angle for
 cubic system, and classify them to different categories, including “Twist”,
 “Symmetric tilt”, “Normal tilt”, “Mixed” GBs.</p>
@@ -2506,7 +2508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_cubic">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L1344-L1415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_cubic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L1344-L1415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_cubic" title="Link to this definition"></a></dt>
 <dd><p>Find all possible sigma values and corresponding rotation angles
 within a sigma value cutoff with known rotation axis in cubic system.
 The algorithm for this code is from reference, Acta Cryst, A40,108(1984).</p>
@@ -2539,7 +2541,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_hex">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_hex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L1417-L1531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_hex" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_hex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L1417-L1531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_hex" title="Link to this definition"></a></dt>
 <dd><p>Find all possible sigma values and corresponding rotation angles
 within a sigma value cutoff with known rotation axis in hexagonal system.
 The algorithm for this code is from reference, Acta Cryst, A38,550(1982).</p>
@@ -2574,7 +2576,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_ort">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_ort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_b2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Floats</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L1764-L1900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_ort" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_ort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_b2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Floats</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L1764-L1900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_ort" title="Link to this definition"></a></dt>
 <dd><p>Find all possible sigma values and corresponding rotation angles
 within a sigma value cutoff with known rotation axis in orthorhombic system.</p>
 <p>Reference: Scipta Metallurgica 27, 291(1992).</p>
@@ -2610,7 +2612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_rho">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_rho</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L1533-L1660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_rho" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_rho</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L1533-L1660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_rho" title="Link to this definition"></a></dt>
 <dd><p>Find all possible sigma values and corresponding rotation angles
 within a sigma value cutoff with known rotation axis in rhombohedral system.
 The algorithm for this code is from reference, Acta Cryst, A45,505(1989).</p>
@@ -2644,7 +2646,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_tet">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_tet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L1662-L1762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_tet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_tet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L1662-L1762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_tet" title="Link to this definition"></a></dt>
 <dd><p>Find all possible sigma values and corresponding rotation angles
 within a sigma value cutoff with known rotation axis in tetragonal system.
 The algorithm for this code is from reference, Acta Cryst, B46,117(1990).</p>
@@ -2679,7 +2681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.gb_from_parameters">
-<span class="sig-name descname"><span class="pre">gb_from_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary" title="pymatgen.core.interface.GrainBoundary"><span class="pre">GrainBoundary</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L392-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.gb_from_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gb_from_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary" title="pymatgen.core.interface.GrainBoundary"><span class="pre">GrainBoundary</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L392-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.gb_from_parameters" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2742,7 +2744,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.get_ratio">
-<span class="sig-name descname"><span class="pre">get_ratio</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_none</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L825-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_ratio" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ratio</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_none</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L825-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_ratio" title="Link to this definition"></a></dt>
 <dd><p>Find the axial ratio needed for GB generator input.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2761,7 +2763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.get_rotation_angle_from_sigma">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_rotation_angle_from_sigma</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'c'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L1971-L2080"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_rotation_angle_from_sigma" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_rotation_angle_from_sigma</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'c'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L1971-L2080"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_rotation_angle_from_sigma" title="Link to this definition"></a></dt>
 <dd><p>Find all possible rotation angles for the given sigma value.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2799,7 +2801,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.get_trans_mat">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_trans_mat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trans_cry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'c'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L894-L1342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_trans_mat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_trans_mat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trans_cry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'c'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L894-L1342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_trans_mat" title="Link to this definition"></a></dt>
 <dd><p>Find the two transformation matrix for each grain from given rotation axis,
 GB plane, rotation angle and corresponding ratio (see explanation for ratio
 below).
@@ -2856,7 +2858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.reduce_mat">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduce_mat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2301-L2336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.reduce_mat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduce_mat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2301-L2336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.reduce_mat" title="Link to this definition"></a></dt>
 <dd><p>Reduce integer array mat’s determinant mag times by linear combination
 of its row vectors, so that the new array after rotation (r_matrix) is
 still an integer array.</p>
@@ -2876,7 +2878,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.slab_from_csl">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">slab_from_csl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">csl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trans_cry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Matrix3D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2082-L2299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.slab_from_csl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">slab_from_csl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">csl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trans_cry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Matrix3D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2082-L2299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.slab_from_csl" title="Link to this definition"></a></dt>
 <dd><p>By linear operation of csl lattice vectors to get the best corresponding
 slab lattice. That is the area of a,b vectors (within the surface plane)
 is the smallest, the c vector first, has shortest length perpendicular
@@ -2907,7 +2909,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.vec_to_surface">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vec_to_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2338-L2373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.vec_to_surface" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vec_to_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2338-L2373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.vec_to_surface" title="Link to this definition"></a></dt>
 <dd><p>Transform a float vector to a surface miller index with integers.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2923,7 +2925,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Interface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_plane_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interface_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2450-L2863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Interface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_plane_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interface_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2450-L2863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
 <p>Store data for defining an interface between two Structures.</p>
 <p>Make an Interface, a Structure with additional information
@@ -2969,49 +2971,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2714-L2722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2714-L2722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2601-L2603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2601-L2603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of the Interface.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film" title="Link to this definition"></a></dt>
 <dd><p>A Structure for just the film.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_indices">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_indices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_indices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_indices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_indices" title="Link to this definition"></a></dt>
 <dd><p>Site indices of the film sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_layers">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_layers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_layers" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_layers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_layers" title="Link to this definition"></a></dt>
 <dd><p>Number of layers of the minimum element in the film composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_sites" title="Link to this definition"></a></dt>
 <dd><p>The film sites of the interface.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_termination">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_termination</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_termination" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_termination</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_termination" title="Link to this definition"></a></dt>
 <dd><p>Label for the film termination chemistry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2724-L2749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2724-L2749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -3024,7 +3026,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.from_slabs">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">substrate_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_plane_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interface_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2751-L2863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.from_slabs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">substrate_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_plane_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interface_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2751-L2863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.from_slabs" title="Link to this definition"></a></dt>
 <dd><p>Make an Interface by merging a substrate and film slabs
 The film a- and b-vectors will be forced to be the substrate slab’s
 a- and b-vectors.</p>
@@ -3051,13 +3053,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.gap">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.gap" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.gap" title="Link to this definition"></a></dt>
 <dd><p>The gap in Cartesian units between the film and the substrate.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites">
-<span class="sig-name descname"><span class="pre">get_shifts_based_on_adsorbate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2625-L2664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_shifts_based_on_adsorbate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2625-L2664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites" title="Link to this definition"></a></dt>
 <dd><p>Compute possible in-plane shifts based on an adsorbate site algorithm.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3069,7 +3071,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.get_sorted_structure">
-<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2605-L2623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.get_sorted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2605-L2623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.get_sorted_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a sorted structure for the Interface. The parameters have the same
 meaning as in list.sort. By default, sites are sorted by the
 electronegativity of the species.</p>
@@ -3088,43 +3090,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.in_plane_offset">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">in_plane_offset</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.in_plane_offset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">in_plane_offset</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.in_plane_offset" title="Link to this definition"></a></dt>
 <dd><p>The shift between the film and substrate in fractional coordinates.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate" title="Link to this definition"></a></dt>
 <dd><p>A Structure for just the substrate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_indices">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_indices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_indices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_indices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_indices" title="Link to this definition"></a></dt>
 <dd><p>Site indices for the substrate atoms.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_layers">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_layers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_layers" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_layers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_layers" title="Link to this definition"></a></dt>
 <dd><p>Number of layers of the minimum element in the substrate composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_sites" title="Link to this definition"></a></dt>
 <dd><p>The site objects in the substrate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_termination">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_termination</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_termination" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_termination</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_termination" title="Link to this definition"></a></dt>
 <dd><p>Label for the substrate termination chemistry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.vacuum_over_film">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vacuum_over_film</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.vacuum_over_film" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vacuum_over_film</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.vacuum_over_film" title="Link to this definition"></a></dt>
 <dd><p>The vacuum space over the film in Cartesian units.</p>
 </dd></dl>
 
@@ -3132,13 +3134,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.interface.count_layers">
-<span class="sig-name descname"><span class="pre">count_layers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2916-L2946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.count_layers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">count_layers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2916-L2946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.count_layers" title="Link to this definition"></a></dt>
 <dd><p>Count the number of layers along the c-axis.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.interface.fix_pbc">
-<span class="sig-name descname"><span class="pre">fix_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2376-L2403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.fix_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fix_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2376-L2403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.fix_pbc" title="Link to this definition"></a></dt>
 <dd><p>Wrap all frac_coords of the input structure within [0, 1].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3156,7 +3158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.interface.label_termination">
-<span class="sig-name descname"><span class="pre">label_termination</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2866-L2913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.label_termination" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">label_termination</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2866-L2913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.label_termination" title="Link to this definition"></a></dt>
 <dd><p>Label the slab surface termination.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3171,7 +3173,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.interface.symm_group_cubic">
-<span class="sig-name descname"><span class="pre">symm_group_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/interface.py#L2406-L2447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.symm_group_cubic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symm_group_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/interface.py#L2406-L2447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.symm_group_cubic" title="Link to this definition"></a></dt>
 <dd><p>Obtain cubic symmetric equivalents of the list of vectors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3189,7 +3191,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module containing class to create an ion.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py#L18-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py#L18-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><code class="xref py py-class docutils literal notranslate"><span class="pre">Composition</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
 <p>Just a Composition object with an additional variable to store charge.</p>
 <p>The net charge can either be represented as Mn++, Mn+2, Mn[2+], Mn[++], or
@@ -3198,21 +3200,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 For more information, please see pymatgen.core.Composition.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.alphabetical_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.alphabetical_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.alphabetical_formula" title="Link to this definition"></a></dt>
 <dd><p>A formula string, with elements sorted by alphabetically and
 appended charge.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.anonymized_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anonymized_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.anonymized_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anonymized_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.anonymized_formula" title="Link to this definition"></a></dt>
 <dd><p>An anonymized formula. Appends charge to the end
 of anonymized composition.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py#L270-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py#L270-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>dict with composition, as well as charge.</p>
@@ -3222,19 +3224,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.charge" title="Link to this definition"></a></dt>
 <dd><p>Charge of the ion.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.composition" title="Link to this definition"></a></dt>
 <dd><p>Composition of ion.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.formula" title="Link to this definition"></a></dt>
 <dd><p>A formula string with appended charge. The
 charge is written with the sign preceding the magnitude, e.g.
 ‘Ca1 +2’. Uncharged species have “(aq)” appended, e.g. “O2 (aq)”.</p>
@@ -3242,7 +3244,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py#L279-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py#L279-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate an ion object from a dict created by as_dict().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3253,7 +3255,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.from_formula">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py#L66-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.from_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py#L66-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.from_formula" title="Link to this definition"></a></dt>
 <dd><p>Create Ion from formula. The net charge can either be represented as
 Mn++, Mn+2, Mn[2+], Mn[++], or Mn[+2]. Note the order of the sign and
 magnitude in each representation.</p>
@@ -3270,7 +3272,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.get_reduced_formula_and_factor">
-<span class="sig-name descname"><span class="pre">get_reduced_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hydrates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py#L126-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.get_reduced_formula_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reduced_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hydrates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py#L126-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.get_reduced_formula_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Calculate a reduced formula and factor.</p>
 <p>Similar to Composition.get_reduced_formula_and_factor except that O-H formulas
 receive special handling to differentiate between hydrogen peroxide and OH-.
@@ -3311,7 +3313,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.oxi_state_guesses">
-<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py#L307-L342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.oxi_state_guesses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py#L307-L342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.oxi_state_guesses" title="Link to this definition"></a></dt>
 <dd><p>Check if the composition is charge-balanced and returns all
 charge-balanced oxidation state combinations. Composition must have
 integer values. Note that more num_atoms in the composition gives
@@ -3351,7 +3353,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.reduced_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.reduced_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.reduced_formula" title="Link to this definition"></a></dt>
 <dd><p>A reduced formula string with appended charge. The
 charge is placed in brackets with the sign preceding the magnitude, e.g.
 ‘Ca[+2]’. Uncharged species have “(aq)” appended, e.g. “O2(aq)”.</p>
@@ -3359,13 +3361,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py#L344-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py#L344-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><p>Pretty string with proper superscripts.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.to_reduced_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_reduced_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.to_reduced_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_reduced_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.to_reduced_dict" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 dict with element symbol and reduced amount e.g.</p>
 <blockquote>
@@ -3382,7 +3384,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 periodic crystals. It is essentially a matrix with some extra methods and attributes.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L39-L1755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L39-L1755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Essentially a matrix with conversion matrices. In general,
 it is assumed that lengths are in Angstrom and angles are in
@@ -3410,25 +3412,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.a">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.a" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.a" title="Link to this definition"></a></dt>
 <dd><p><em>a</em> lattice parameter.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.abc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">abc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.abc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">abc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.abc" title="Link to this definition"></a></dt>
 <dd><p>Lengths of the lattice vectors, i.e. (a, b, c).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.alpha">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.alpha" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.alpha" title="Link to this definition"></a></dt>
 <dd><p>Angle alpha of lattice in degrees.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.angles">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angles</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.angles" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angles</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.angles" title="Link to this definition"></a></dt>
 <dd><p>Lattice angles.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3439,7 +3441,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L903-L920"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L903-L920"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict representation of the Lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3451,31 +3453,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.b">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.b" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.b" title="Link to this definition"></a></dt>
 <dd><p><em>b</em> lattice parameter.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.beta">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.beta" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.beta" title="Link to this definition"></a></dt>
 <dd><p>Angle beta of lattice in degrees.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.c">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.c" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.c" title="Link to this definition"></a></dt>
 <dd><p><em>c</em> lattice parameter.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L206-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L206-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of this lattice.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.cubic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L267-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.cubic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L267-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.cubic" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for a cubic lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3493,7 +3495,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.d_hkl">
-<span class="sig-name descname"><span class="pre">d_hkl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L254-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.d_hkl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">d_hkl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L254-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.d_hkl" title="Link to this definition"></a></dt>
 <dd><p>Get the distance between the hkl plane and the origin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3510,7 +3512,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.dot">
-<span class="sig-name descname"><span class="pre">dot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1333-L1364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.dot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1333-L1364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.dot" title="Link to this definition"></a></dt>
 <dd><p>Compute the scalar product of vector(s).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3528,7 +3530,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.find_all_mappings">
-<span class="sig-name descname"><span class="pre">find_all_mappings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L922-L989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.find_all_mappings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_all_mappings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L922-L989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.find_all_mappings" title="Link to this definition"></a></dt>
 <dd><p>Find all mappings between current lattice and another lattice.</p>
 <dl class="field-list">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3560,7 +3562,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.find_mapping">
-<span class="sig-name descname"><span class="pre">find_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L991-L1030"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.find_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L991-L1030"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.find_mapping" title="Link to this definition"></a></dt>
 <dd><p>Find a mapping between current lattice and another lattice. There
 are an infinite number of choices of basis vectors for two entirely
 equivalent lattices. This method returns a mapping that maps
@@ -3600,7 +3602,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L440-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L440-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a Lattice from a dictionary.</p>
 <p>If fmt is None, the dict should contain the a, b, c,
 alpha, beta, and gamma parameters.</p>
@@ -3613,7 +3615,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.from_parameters">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vesta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L384-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.from_parameters" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vesta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L384-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.from_parameters" title="Link to this definition"></a></dt>
 <dd><p>Create a Lattice using unit cell lengths (in Angstrom) and angles (in degrees).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3637,13 +3639,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.gamma">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.gamma" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.gamma" title="Link to this definition"></a></dt>
 <dd><p>Angle gamma of lattice in degrees.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_all_distances">
-<span class="sig-name descname"><span class="pre">get_all_distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1604-L1626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_all_distances" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1604-L1626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_all_distances" title="Link to this definition"></a></dt>
 <dd><p>Get the distances between two lists of coordinates taking into
 account periodic boundary conditions and the lattice. Note that this
 computes an MxN array of distances (i.e. the distance between each
@@ -3667,7 +3669,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_brillouin_zone">
-<span class="sig-name descname"><span class="pre">get_brillouin_zone</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1321-L1331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_brillouin_zone" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_brillouin_zone</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1321-L1331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_brillouin_zone" title="Link to this definition"></a></dt>
 <dd><p>Get the Wigner-Seitz cell for the reciprocal lattice, aka the
 Brillouin Zone.</p>
 <dl class="field-list simple">
@@ -3682,7 +3684,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_cartesian_coords">
-<span class="sig-name descname"><span class="pre">get_cartesian_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fractional_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L210-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_cartesian_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cartesian_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fractional_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L210-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_cartesian_coords" title="Link to this definition"></a></dt>
 <dd><p>Get the Cartesian coordinates given fractional coordinates.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3696,7 +3698,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_distance_and_image">
-<span class="sig-name descname"><span class="pre">get_distance_and_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1654-L1690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_distance_and_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_distance_and_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1654-L1690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_distance_and_image" title="Link to this definition"></a></dt>
 <dd><p>Get distance between two frac_coords assuming periodic boundary
 conditions. If the index jimage is not specified it selects the j
 image nearest to the i atom and returns the distance and jimage
@@ -3732,14 +3734,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_frac_coords_from_lll">
-<span class="sig-name descname"><span class="pre">get_frac_coords_from_lll</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lll_frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1130-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_frac_coords_from_lll" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_frac_coords_from_lll</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lll_frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1130-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_frac_coords_from_lll" title="Link to this definition"></a></dt>
 <dd><p>Given fractional coordinates in the lll basis, returns corresponding
 fractional coordinates in the lattice basis.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_fractional_coords">
-<span class="sig-name descname"><span class="pre">get_fractional_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L221-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_fractional_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_fractional_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L221-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_fractional_coords" title="Link to this definition"></a></dt>
 <dd><p>Get the fractional coordinates given Cartesian coordinates.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3753,14 +3755,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_lll_frac_coords">
-<span class="sig-name descname"><span class="pre">get_lll_frac_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1124-L1128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_lll_frac_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lll_frac_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1124-L1128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_lll_frac_coords" title="Link to this definition"></a></dt>
 <dd><p>Given fractional coordinates in the lattice basis, returns corresponding
 fractional coordinates in the lll basis.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_lll_reduced_lattice">
-<span class="sig-name descname"><span class="pre">get_lll_reduced_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.75</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1032-L1043"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_lll_reduced_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lll_reduced_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.75</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1032-L1043"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_lll_reduced_lattice" title="Link to this definition"></a></dt>
 <dd><p>Lenstra-Lenstra-Lovasz lattice basis reduction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3777,7 +3779,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_miller_index_from_coords">
-<span class="sig-name descname"><span class="pre">get_miller_index_from_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1692-L1731"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_miller_index_from_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_miller_index_from_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1692-L1731"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_miller_index_from_coords" title="Link to this definition"></a></dt>
 <dd><p>Get the Miller index of a plane from a list of site coordinates.</p>
 <p>A minimum of 3 sets of coordinates are required. If more than 3 sets of
 coordinates are given, the best plane that minimises the distance to all
@@ -3808,7 +3810,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice">
-<span class="sig-name descname"><span class="pre">get_niggli_reduced_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1136-L1274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_niggli_reduced_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1136-L1274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice" title="Link to this definition"></a></dt>
 <dd><p>Get the Niggli reduced lattice using the numerically stable algo
 proposed by R. W. Grosse-Kunstleve, N. K. Sauter, &amp; P. D. Adams,
 Acta Crystallographica Section A Foundations of Crystallography, 2003,
@@ -3829,7 +3831,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_points_in_sphere">
-<span class="sig-name descname"><span class="pre">get_points_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1381-L1445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_points_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1381-L1445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere" title="Link to this definition"></a></dt>
 <dd><p>Find all points within a sphere from the point taking into account
 periodic boundary conditions. This includes sites in other periodic images.</p>
 <p>Algorithm:</p>
@@ -3870,7 +3872,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_points_in_sphere_old">
-<span class="sig-name descname"><span class="pre">get_points_in_sphere_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1500-L1602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_points_in_sphere_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1500-L1602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_old" title="Link to this definition"></a></dt>
 <dd><p>Find all points within a sphere from the point taking into account
 periodic boundary conditions. This includes sites in other periodic
 images. Does not support partial periodic boundary conditions.</p>
@@ -3912,7 +3914,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_points_in_sphere_py">
-<span class="sig-name descname"><span class="pre">get_points_in_sphere_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1447-L1498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_py" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_points_in_sphere_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1447-L1498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_py" title="Link to this definition"></a></dt>
 <dd><p>Find all points within a sphere from the point taking into account
 periodic boundary conditions. This includes sites in other periodic
 images.</p>
@@ -3954,7 +3956,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_recp_symmetry_operation">
-<span class="sig-name descname"><span class="pre">get_recp_symmetry_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1733-L1755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_recp_symmetry_operation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_recp_symmetry_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1733-L1755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_recp_symmetry_operation" title="Link to this definition"></a></dt>
 <dd><p>Find the symmetric operations of the reciprocal lattice,
 to be used for hkl transformations.</p>
 <dl class="field-list simple">
@@ -3966,7 +3968,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions">
-<span class="sig-name descname"><span class="pre">get_vector_along_lattice_directions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L232-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vector_along_lattice_directions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L232-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions" title="Link to this definition"></a></dt>
 <dd><p>Get the coordinates along lattice directions given Cartesian coordinates.</p>
 <p>Note, this is different than a projection of the Cartesian vector along the
 lattice parameters. It is simply the fractional coordinates multiplied by the
@@ -3986,7 +3988,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_wigner_seitz_cell">
-<span class="sig-name descname"><span class="pre">get_wigner_seitz_cell</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1298-L1319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_wigner_seitz_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_wigner_seitz_cell</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1298-L1319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_wigner_seitz_cell" title="Link to this definition"></a></dt>
 <dd><p>Get the Wigner-Seitz cell for the given lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4000,7 +4002,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.hexagonal">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hexagonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L349-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.hexagonal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hexagonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L349-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.hexagonal" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for a hexagonal lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4019,19 +4021,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.inv_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inv_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.inv_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inv_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.inv_matrix" title="Link to this definition"></a></dt>
 <dd><p>Inverse of lattice matrix.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.is_3d_periodic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_3d_periodic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_3d_periodic" title="Link to this definition"></a></dt>
 <dd><p>True if the Lattice is periodic in all directions.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.is_hexagonal">
-<span class="sig-name descname"><span class="pre">is_hexagonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hex_angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hex_length_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1628-L1652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_hexagonal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_hexagonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hex_angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hex_length_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1628-L1652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_hexagonal" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -4047,13 +4049,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.is_orthogonal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_orthogonal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_orthogonal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_orthogonal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_orthogonal" title="Link to this definition"></a></dt>
 <dd><p>Whether all angles are 90 degrees.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lengths">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lengths</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lengths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lengths</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lengths" title="Link to this definition"></a></dt>
 <dd><p>Lattice lengths.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4064,37 +4066,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lll_inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_inverse" title="Link to this definition"></a></dt>
 <dd><p>Inverse of self.lll_mapping.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lll_mapping">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_mapping</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_mapping" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_mapping</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_mapping" title="Link to this definition"></a></dt>
 <dd><p>The mapping between the LLL reduced lattice and the original lattice.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lll_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_matrix" title="Link to this definition"></a></dt>
 <dd><p>The matrix for LLL reduction.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.matrix" title="Link to this definition"></a></dt>
 <dd><p>Copy of matrix representing the Lattice.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.metric_tensor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metric_tensor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.metric_tensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metric_tensor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.metric_tensor" title="Link to this definition"></a></dt>
 <dd><p>The metric tensor of the lattice.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.monoclinic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monoclinic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L323-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.monoclinic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monoclinic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L323-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.monoclinic" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for a monoclinic lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4120,7 +4122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.norm">
-<span class="sig-name descname"><span class="pre">norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1366-L1379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.norm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1366-L1379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.norm" title="Link to this definition"></a></dt>
 <dd><p>Compute the norm of vector(s).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4138,7 +4140,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.orthorhombic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orthorhombic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L301-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.orthorhombic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orthorhombic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L301-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.orthorhombic" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for an orthorhombic lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4158,25 +4160,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.parameters">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parameters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.parameters" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parameters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.parameters" title="Link to this definition"></a></dt>
 <dd><p>6-tuple of floats (a, b, c, alpha, beta, gamma).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.params_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">params_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.params_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">params_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.params_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary of lattice parameters.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.pbc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pbc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">PbcLike</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.pbc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pbc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">PbcLike</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.pbc" title="Link to this definition"></a></dt>
 <dd><p>Tuple defining the periodicity of the Lattice.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.reciprocal_lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice" title="Link to this definition"></a></dt>
 <dd><p>The reciprocal lattice. Note that this is the standard
 reciprocal lattice used for solid state physics with a factor of 2 *
 pi. If you are looking for the crystallographic reciprocal lattice,
@@ -4186,13 +4188,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_lattice_crystallographic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_lattice_crystallographic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic" title="Link to this definition"></a></dt>
 <dd><p>The <em>crystallographic</em> reciprocal lattice, i.e. no factor of 2 * pi.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.rhombohedral">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rhombohedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L364-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.rhombohedral" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rhombohedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L364-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.rhombohedral" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for a rhombohedral lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4211,7 +4213,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.scale">
-<span class="sig-name descname"><span class="pre">scale</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1276-L1296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.scale" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scale</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1276-L1296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.scale" title="Link to this definition"></a></dt>
 <dd><p>Return a new Lattice with volume new_volume by performing a
 scaling of the lattice vectors so that length proportions and angles
 are preserved.</p>
@@ -4227,19 +4229,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.selling_dist">
-<span class="sig-name descname"><span class="pre">selling_dist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L640-L901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.selling_dist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">selling_dist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L640-L901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.selling_dist" title="Link to this definition"></a></dt>
 <dd><p>Get the minimum Selling distance between two lattices.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.selling_vector">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">selling_vector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.selling_vector" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">selling_vector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.selling_vector" title="Link to this definition"></a></dt>
 <dd><p>The (1,6) array of Selling Scalars.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.tetragonal">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tetragonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L281-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.tetragonal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tetragonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L281-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.tetragonal" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for a tetragonal lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4258,7 +4260,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.volume" title="Link to this definition"></a></dt>
 <dd><p>Volume of the unit cell in Angstrom^3.</p>
 </dd></dl>
 
@@ -4266,7 +4268,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.find_neighbors">
-<span class="sig-name descname"><span class="pre">find_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ny</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1986-L2007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.find_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ny</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1986-L2007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.find_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Given a cube index, find the neighbor cube indices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4285,7 +4287,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.get_integer_index">
-<span class="sig-name descname"><span class="pre">get_integer_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1758-L1810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.get_integer_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_integer_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1758-L1810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.get_integer_index" title="Link to this definition"></a></dt>
 <dd><p>Attempt to convert a vector of floats to whole numbers.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4307,7 +4309,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.get_points_in_spheres">
-<span class="sig-name descname"><span class="pre">get_points_in_spheres</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_fcoords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/lattice.py#L1813-L1943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.get_points_in_spheres" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_points_in_spheres</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_fcoords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/lattice.py#L1813-L1943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.get_points_in_spheres" title="Link to this definition"></a></dt>
 <dd><p>For each point in <cite>center_coords</cite>, get all the neighboring points
 in <cite>all_coords</cite> that are within the cutoff radius <cite>r</cite>.</p>
 <dl class="field-list simple">
@@ -4338,7 +4340,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Use the script ~pymatgen/dev_scripts/regen_libxcfunc.py to regenerate the enum values.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LibxcFunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py#L34-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LibxcFunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py#L34-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enumerator with the identifiers. This object is used by Xcfunc
 declared in xcfunc.py to create an internal representation of the XC functional.
@@ -4351,1824 +4353,1824 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_AM05">
-<span class="sig-name descname"><span class="pre">GGA_C_AM05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">135</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_AM05" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_AM05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">135</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_AM05" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_APBE">
-<span class="sig-name descname"><span class="pre">GGA_C_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">186</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_APBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">186</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_APBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_BGCP">
-<span class="sig-name descname"><span class="pre">GGA_C_BGCP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">39</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_BGCP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_BGCP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">39</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_BGCP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_FT97">
-<span class="sig-name descname"><span class="pre">GGA_C_FT97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">88</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_FT97" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_FT97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">88</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_FT97" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_GAM">
-<span class="sig-name descname"><span class="pre">GGA_C_GAM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">33</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_GAM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_GAM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">33</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_GAM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_HCTH_A">
-<span class="sig-name descname"><span class="pre">GGA_C_HCTH_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">97</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_HCTH_A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_HCTH_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">97</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_HCTH_A" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LM">
-<span class="sig-name descname"><span class="pre">GGA_C_LM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">137</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_LM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">137</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LYP">
-<span class="sig-name descname"><span class="pre">GGA_C_LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">131</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">131</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12">
-<span class="sig-name descname"><span class="pre">GGA_C_N12</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">80</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_N12</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">80</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12_SX">
-<span class="sig-name descname"><span class="pre">GGA_C_N12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">79</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12_SX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_N12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">79</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12_SX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OPTC">
-<span class="sig-name descname"><span class="pre">GGA_C_OPTC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">200</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OPTC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OPTC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">200</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OPTC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_B88">
-<span class="sig-name descname"><span class="pre">GGA_C_OP_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">87</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OP_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">87</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_G96">
-<span class="sig-name descname"><span class="pre">GGA_C_OP_G96</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">85</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_G96" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OP_G96</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">85</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_G96" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PBE">
-<span class="sig-name descname"><span class="pre">GGA_C_OP_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">86</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OP_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">86</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PW91">
-<span class="sig-name descname"><span class="pre">GGA_C_OP_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">262</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OP_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">262</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_XALPHA">
-<span class="sig-name descname"><span class="pre">GGA_C_OP_XALPHA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">84</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_XALPHA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OP_XALPHA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">84</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_XALPHA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_P86">
-<span class="sig-name descname"><span class="pre">GGA_C_P86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">132</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_P86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_P86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">132</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_P86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE">
-<span class="sig-name descname"><span class="pre">GGA_C_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">130</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">130</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEFE">
-<span class="sig-name descname"><span class="pre">GGA_C_PBEFE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">258</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEFE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBEFE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">258</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEFE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEINT">
-<span class="sig-name descname"><span class="pre">GGA_C_PBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">62</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">62</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBELOC">
-<span class="sig-name descname"><span class="pre">GGA_C_PBELOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">246</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBELOC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBELOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">246</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBELOC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_JRGX">
-<span class="sig-name descname"><span class="pre">GGA_C_PBE_JRGX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">138</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_JRGX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBE_JRGX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">138</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_JRGX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_SOL">
-<span class="sig-name descname"><span class="pre">GGA_C_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">133</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_SOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">133</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_SOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PW91">
-<span class="sig-name descname"><span class="pre">GGA_C_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">134</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">134</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_Q2D">
-<span class="sig-name descname"><span class="pre">GGA_C_Q2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">47</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_Q2D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_Q2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">47</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_Q2D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REGTPSS">
-<span class="sig-name descname"><span class="pre">GGA_C_REGTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">83</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REGTPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_REGTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">83</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REGTPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REVTCA">
-<span class="sig-name descname"><span class="pre">GGA_C_REVTCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">99</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REVTCA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_REVTCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">99</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REVTCA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_RGE2">
-<span class="sig-name descname"><span class="pre">GGA_C_RGE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">143</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_RGE2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_RGE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">143</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_RGE2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11">
-<span class="sig-name descname"><span class="pre">GGA_C_SOGGA11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">152</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_SOGGA11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">152</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11_X">
-<span class="sig-name descname"><span class="pre">GGA_C_SOGGA11_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">159</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11_X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_SOGGA11_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">159</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11_X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SPBE">
-<span class="sig-name descname"><span class="pre">GGA_C_SPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">89</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_SPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">89</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_TCA">
-<span class="sig-name descname"><span class="pre">GGA_C_TCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_TCA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_TCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_TCA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI">
-<span class="sig-name descname"><span class="pre">GGA_C_WI</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">148</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_WI</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">148</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI0">
-<span class="sig-name descname"><span class="pre">GGA_C_WI0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">153</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_WI0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">153</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WL">
-<span class="sig-name descname"><span class="pre">GGA_C_WL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">147</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_WL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">147</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_XPBE">
-<span class="sig-name descname"><span class="pre">GGA_C_XPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">136</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_XPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_XPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">136</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_XPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBEINT">
-<span class="sig-name descname"><span class="pre">GGA_C_ZPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">61</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_ZPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">61</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBESOL">
-<span class="sig-name descname"><span class="pre">GGA_C_ZPBESOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">63</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBESOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_ZPBESOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">63</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBESOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP1">
-<span class="sig-name descname"><span class="pre">GGA_K_ABSP1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">506</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_ABSP1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">506</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP2">
-<span class="sig-name descname"><span class="pre">GGA_K_ABSP2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">507</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_ABSP2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">507</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBE">
-<span class="sig-name descname"><span class="pre">GGA_K_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">185</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">185</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBEINT">
-<span class="sig-name descname"><span class="pre">GGA_K_APBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">54</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_APBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">54</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_BALTIN">
-<span class="sig-name descname"><span class="pre">GGA_K_BALTIN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">504</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_BALTIN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_BALTIN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">504</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_BALTIN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_DK">
-<span class="sig-name descname"><span class="pre">GGA_K_DK</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">516</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_DK" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_DK</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">516</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_DK" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ERNZERHOF">
-<span class="sig-name descname"><span class="pre">GGA_K_ERNZERHOF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">520</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ERNZERHOF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_ERNZERHOF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">520</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ERNZERHOF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_B88">
-<span class="sig-name descname"><span class="pre">GGA_K_FR_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">514</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_FR_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">514</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_PW86">
-<span class="sig-name descname"><span class="pre">GGA_K_FR_PW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">515</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_PW86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_FR_PW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">515</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_PW86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GE2">
-<span class="sig-name descname"><span class="pre">GGA_K_GE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">501</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GE2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_GE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">501</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GE2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GOLDEN">
-<span class="sig-name descname"><span class="pre">GGA_K_GOLDEN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">502</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GOLDEN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_GOLDEN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">502</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GOLDEN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GP85">
-<span class="sig-name descname"><span class="pre">GGA_K_GP85</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">510</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GP85" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_GP85</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">510</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GP85" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GR">
-<span class="sig-name descname"><span class="pre">GGA_K_GR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">508</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_GR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">508</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LC94">
-<span class="sig-name descname"><span class="pre">GGA_K_LC94</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">521</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LC94" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_LC94</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">521</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LC94" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LIEB">
-<span class="sig-name descname"><span class="pre">GGA_K_LIEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">505</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LIEB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_LIEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">505</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LIEB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LLP">
-<span class="sig-name descname"><span class="pre">GGA_K_LLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">522</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LLP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_LLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">522</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LLP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LUDENA">
-<span class="sig-name descname"><span class="pre">GGA_K_LUDENA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">509</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LUDENA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_LUDENA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">509</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LUDENA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_MEYER">
-<span class="sig-name descname"><span class="pre">GGA_K_MEYER</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">57</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_MEYER" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_MEYER</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">57</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_MEYER" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL1">
-<span class="sig-name descname"><span class="pre">GGA_K_OL1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">512</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_OL1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">512</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL2">
-<span class="sig-name descname"><span class="pre">GGA_K_OL2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">513</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_OL2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">513</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PEARSON">
-<span class="sig-name descname"><span class="pre">GGA_K_PEARSON</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">511</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PEARSON" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_PEARSON</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">511</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PEARSON" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PERDEW">
-<span class="sig-name descname"><span class="pre">GGA_K_PERDEW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">517</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PERDEW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_PERDEW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">517</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PERDEW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBE">
-<span class="sig-name descname"><span class="pre">GGA_K_REVAPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">55</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_REVAPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">55</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBEINT">
-<span class="sig-name descname"><span class="pre">GGA_K_REVAPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">53</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_REVAPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">53</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TFVW">
-<span class="sig-name descname"><span class="pre">GGA_K_TFVW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">52</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TFVW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_TFVW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">52</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TFVW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_THAKKAR">
-<span class="sig-name descname"><span class="pre">GGA_K_THAKKAR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">523</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_THAKKAR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_THAKKAR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">523</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_THAKKAR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW1">
-<span class="sig-name descname"><span class="pre">GGA_K_TW1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">187</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_TW1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">187</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW2">
-<span class="sig-name descname"><span class="pre">GGA_K_TW2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">188</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_TW2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">188</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW3">
-<span class="sig-name descname"><span class="pre">GGA_K_TW3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">189</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_TW3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">189</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW4">
-<span class="sig-name descname"><span class="pre">GGA_K_TW4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">190</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_TW4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">190</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VJKS">
-<span class="sig-name descname"><span class="pre">GGA_K_VJKS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">519</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VJKS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_VJKS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">519</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VJKS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VSK">
-<span class="sig-name descname"><span class="pre">GGA_K_VSK</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">518</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VSK" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_VSK</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">518</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VSK" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VW">
-<span class="sig-name descname"><span class="pre">GGA_K_VW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">500</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_VW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">500</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_YT65">
-<span class="sig-name descname"><span class="pre">GGA_K_YT65</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">503</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_YT65" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_YT65</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">503</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_YT65" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_D">
-<span class="sig-name descname"><span class="pre">GGA_XC_B97_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">170</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_B97_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">170</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_GGA1">
-<span class="sig-name descname"><span class="pre">GGA_XC_B97_GGA1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">96</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_GGA1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_B97_GGA1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">96</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_GGA1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_EDF1">
-<span class="sig-name descname"><span class="pre">GGA_XC_EDF1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">165</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_EDF1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_EDF1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">165</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_EDF1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_120">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_120</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">162</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_120" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_120</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">162</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_120" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_147">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_147</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">163</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_147" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_147</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">163</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_147" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_407</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">164</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_407</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">164</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407P">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_407P</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">93</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407P" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_407P</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">93</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407P" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_93">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">161</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_93" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">161</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_93" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P14">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_P14</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">95</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P14" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_P14</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">95</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P14" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P76">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_P76</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">94</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P76" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_P76</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">94</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P76" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_KT2">
-<span class="sig-name descname"><span class="pre">GGA_XC_KT2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">146</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_KT2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_KT2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">146</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_KT2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP">
-<span class="sig-name descname"><span class="pre">GGA_XC_MOHLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">194</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_MOHLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">194</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP2">
-<span class="sig-name descname"><span class="pre">GGA_XC_MOHLYP2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">195</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_MOHLYP2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">195</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MPWLYP1W">
-<span class="sig-name descname"><span class="pre">GGA_XC_MPWLYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">174</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MPWLYP1W" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_MPWLYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">174</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MPWLYP1W" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OBLYP_D">
-<span class="sig-name descname"><span class="pre">GGA_XC_OBLYP_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">67</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OBLYP_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_OBLYP_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">67</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OBLYP_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPBE_D">
-<span class="sig-name descname"><span class="pre">GGA_XC_OPBE_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">65</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPBE_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_OPBE_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">65</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPBE_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPWLYP_D">
-<span class="sig-name descname"><span class="pre">GGA_XC_OPWLYP_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">66</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPWLYP_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_OPWLYP_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">66</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPWLYP_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBE1W">
-<span class="sig-name descname"><span class="pre">GGA_XC_PBE1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">173</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBE1W" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_PBE1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">173</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBE1W" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBELYP1W">
-<span class="sig-name descname"><span class="pre">GGA_XC_PBELYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">175</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBELYP1W" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_PBELYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">175</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBELYP1W" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH1">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">154</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">154</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH2">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">155</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">155</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH3">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">156</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">156</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH4">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">157</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">157</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FC">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH_FC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">197</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH_FC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">197</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCFO">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH_FCFO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">198</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCFO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH_FCFO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">198</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCFO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCO">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH_FCO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">199</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH_FCO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">199</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FL">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH_FL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">196</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH_FL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">196</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_VV10">
-<span class="sig-name descname"><span class="pre">GGA_XC_VV10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">255</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_VV10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_VV10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">255</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_VV10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_XLYP">
-<span class="sig-name descname"><span class="pre">GGA_XC_XLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">166</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_XLYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_XLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">166</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_XLYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86">
-<span class="sig-name descname"><span class="pre">GGA_X_2D_B86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">128</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_2D_B86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">128</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC">
-<span class="sig-name descname"><span class="pre">GGA_X_2D_B86_MGC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">124</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_2D_B86_MGC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">124</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88">
-<span class="sig-name descname"><span class="pre">GGA_X_2D_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">127</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_2D_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">127</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE">
-<span class="sig-name descname"><span class="pre">GGA_X_2D_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">129</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_2D_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">129</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY">
-<span class="sig-name descname"><span class="pre">GGA_X_AIRY</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">192</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_AIRY</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">192</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13">
-<span class="sig-name descname"><span class="pre">GGA_X_AK13</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">56</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_AK13</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">56</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05">
-<span class="sig-name descname"><span class="pre">GGA_X_AM05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">120</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_AM05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">120</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE">
-<span class="sig-name descname"><span class="pre">GGA_X_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">184</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">184</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86">
-<span class="sig-name descname"><span class="pre">GGA_X_B86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">103</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_B86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">103</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC">
-<span class="sig-name descname"><span class="pre">GGA_X_B86_MGC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">105</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_B86_MGC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">105</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R">
-<span class="sig-name descname"><span class="pre">GGA_X_B86_R</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">41</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_B86_R</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">41</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B88">
-<span class="sig-name descname"><span class="pre">GGA_X_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">106</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">106</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BAYESIAN">
-<span class="sig-name descname"><span class="pre">GGA_X_BAYESIAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">125</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BAYESIAN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_BAYESIAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">125</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BAYESIAN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BGCP">
-<span class="sig-name descname"><span class="pre">GGA_X_BGCP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">38</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BGCP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_BGCP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">38</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BGCP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BPCCAC">
-<span class="sig-name descname"><span class="pre">GGA_X_BPCCAC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">98</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BPCCAC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_BPCCAC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">98</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BPCCAC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_C09X">
-<span class="sig-name descname"><span class="pre">GGA_X_C09X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">158</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_C09X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_C09X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">158</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_C09X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_CAP">
-<span class="sig-name descname"><span class="pre">GGA_X_CAP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">270</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_CAP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_CAP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">270</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_CAP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R1">
-<span class="sig-name descname"><span class="pre">GGA_X_DK87_R1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">111</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_DK87_R1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">111</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R2">
-<span class="sig-name descname"><span class="pre">GGA_X_DK87_R2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">112</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_DK87_R2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">112</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_EV93">
-<span class="sig-name descname"><span class="pre">GGA_X_EV93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">35</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_EV93" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_EV93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">35</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_EV93" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_A">
-<span class="sig-name descname"><span class="pre">GGA_X_FT97_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">114</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_FT97_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">114</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_A" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_B">
-<span class="sig-name descname"><span class="pre">GGA_X_FT97_B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">115</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_B" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_FT97_B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">115</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_B" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96">
-<span class="sig-name descname"><span class="pre">GGA_X_G96</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">107</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_G96</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">107</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM">
-<span class="sig-name descname"><span class="pre">GGA_X_GAM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">32</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_GAM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">32</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A">
-<span class="sig-name descname"><span class="pre">GGA_X_HCTH_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">34</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HCTH_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">34</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN">
-<span class="sig-name descname"><span class="pre">GGA_X_HERMAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">104</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HERMAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">104</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88">
-<span class="sig-name descname"><span class="pre">GGA_X_HJS_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">527</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HJS_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">527</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2">
-<span class="sig-name descname"><span class="pre">GGA_X_HJS_B88_V2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">46</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HJS_B88_V2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">46</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X">
-<span class="sig-name descname"><span class="pre">GGA_X_HJS_B97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">528</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HJS_B97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">528</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE">
-<span class="sig-name descname"><span class="pre">GGA_X_HJS_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">525</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HJS_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">525</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL">
-<span class="sig-name descname"><span class="pre">GGA_X_HJS_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">526</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HJS_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">526</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS">
-<span class="sig-name descname"><span class="pre">GGA_X_HTBS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">191</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HTBS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">191</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH">
-<span class="sig-name descname"><span class="pre">GGA_X_ITYH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">529</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_ITYH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">529</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1">
-<span class="sig-name descname"><span class="pre">GGA_X_KT1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">145</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_KT1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">145</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG">
-<span class="sig-name descname"><span class="pre">GGA_X_LAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">193</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">193</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N">
-<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_CH_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">44</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_CH_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">44</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N">
-<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_LO_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">45</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_LO_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">45</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N">
-<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_OC2_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">40</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_OC2_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">40</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB">
-<span class="sig-name descname"><span class="pre">GGA_X_LB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">160</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">160</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM">
-<span class="sig-name descname"><span class="pre">GGA_X_LBM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">182</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LBM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">182</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93">
-<span class="sig-name descname"><span class="pre">GGA_X_LG93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">113</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LG93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">113</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86">
-<span class="sig-name descname"><span class="pre">GGA_X_LV_RPW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">58</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LV_RPW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">58</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MB88">
-<span class="sig-name descname"><span class="pre">GGA_X_MB88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">149</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MB88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_MB88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">149</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MB88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPBE">
-<span class="sig-name descname"><span class="pre">GGA_X_MPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">122</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_MPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">122</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPW91">
-<span class="sig-name descname"><span class="pre">GGA_X_MPW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">119</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_MPW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">119</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_N12">
-<span class="sig-name descname"><span class="pre">GGA_X_N12</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">82</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_N12" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_N12</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">82</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_N12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OL2">
-<span class="sig-name descname"><span class="pre">GGA_X_OL2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">183</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OL2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_OL2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">183</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OL2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTB88_VDW">
-<span class="sig-name descname"><span class="pre">GGA_X_OPTB88_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">139</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTB88_VDW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_OPTB88_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">139</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTB88_VDW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTPBE_VDW">
-<span class="sig-name descname"><span class="pre">GGA_X_OPTPBE_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">141</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTPBE_VDW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_OPTPBE_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">141</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTPBE_VDW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTX">
-<span class="sig-name descname"><span class="pre">GGA_X_OPTX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">110</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_OPTX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">110</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">101</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">101</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEA">
-<span class="sig-name descname"><span class="pre">GGA_X_PBEA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">121</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBEA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">121</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEFE">
-<span class="sig-name descname"><span class="pre">GGA_X_PBEFE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">265</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEFE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBEFE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">265</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEFE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT">
-<span class="sig-name descname"><span class="pre">GGA_X_PBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">60</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">60</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW">
-<span class="sig-name descname"><span class="pre">GGA_X_PBEK1_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">140</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBEK1_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">140</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE_JSJR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">126</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE_JSJR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">126</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE_MOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">49</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE_MOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">49</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE_R</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">102</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE_R</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">102</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">116</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">116</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE_TCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">59</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE_TCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">59</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86">
-<span class="sig-name descname"><span class="pre">GGA_X_PW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">108</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">108</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91">
-<span class="sig-name descname"><span class="pre">GGA_X_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">109</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">109</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D">
-<span class="sig-name descname"><span class="pre">GGA_X_Q2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">48</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_Q2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">48</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RGE2">
-<span class="sig-name descname"><span class="pre">GGA_X_RGE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">142</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RGE2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_RGE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">142</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RGE2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPBE">
-<span class="sig-name descname"><span class="pre">GGA_X_RPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">117</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_RPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">117</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPW86">
-<span class="sig-name descname"><span class="pre">GGA_X_RPW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">144</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPW86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_RPW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">144</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPW86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SFAT">
-<span class="sig-name descname"><span class="pre">GGA_X_SFAT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">530</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SFAT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SFAT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">530</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SFAT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA">
-<span class="sig-name descname"><span class="pre">GGA_X_SOGGA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">150</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SOGGA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">150</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA11">
-<span class="sig-name descname"><span class="pre">GGA_X_SOGGA11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">151</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SOGGA11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">151</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB">
-<span class="sig-name descname"><span class="pre">GGA_X_SSB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">91</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SSB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">91</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_D">
-<span class="sig-name descname"><span class="pre">GGA_X_SSB_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">92</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SSB_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">92</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_SW">
-<span class="sig-name descname"><span class="pre">GGA_X_SSB_SW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">90</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_SW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SSB_SW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">90</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_SW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_GE">
-<span class="sig-name descname"><span class="pre">GGA_X_VMT84_GE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">68</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_GE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_VMT84_GE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">68</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_GE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_PBE">
-<span class="sig-name descname"><span class="pre">GGA_X_VMT84_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">69</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_VMT84_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">69</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_GE">
-<span class="sig-name descname"><span class="pre">GGA_X_VMT_GE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">70</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_GE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_VMT_GE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">70</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_GE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_PBE">
-<span class="sig-name descname"><span class="pre">GGA_X_VMT_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">71</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_VMT_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">71</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WC">
-<span class="sig-name descname"><span class="pre">GGA_X_WC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">118</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_WC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">118</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WPBEH">
-<span class="sig-name descname"><span class="pre">GGA_X_WPBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">524</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WPBEH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_WPBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">524</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WPBEH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_XPBE">
-<span class="sig-name descname"><span class="pre">GGA_X_XPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">123</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_XPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_XPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">123</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_XPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">416</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">416</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1PW91">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">417</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1PW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">417</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1PW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1WC">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1WC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">412</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1WC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1WC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">412</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1WC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">402</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">402</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP5">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYP5</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">475</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYP5</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">475</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYPs">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYPs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">459</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYPs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYPs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">459</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYPs" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3P86">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3P86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">403</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3P86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3P86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">403</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3P86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3PW91">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">401</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3PW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">401</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3PW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">407</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">407</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">408</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">408</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1p">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_1p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">266</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1p" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_1p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">266</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1p" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">410</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">410</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">414</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">414</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">413</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">413</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_BHANDH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">435</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_BHANDH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">435</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_BHANDHLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">436</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_BHANDHLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">436</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAMY_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">470</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAMY_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">470</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAMY_BLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">455</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAMY_BLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">455</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAM_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">433</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAM_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">433</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAP0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">477</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAP0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">477</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_EDF2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">476</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_EDF2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">476</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">431</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">431</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_B97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">432</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_B97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">432</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">429</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">429</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">430</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">430</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">472</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">472</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HSE03</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">427</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HSE03</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">427</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HSE06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">428</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HSE06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">428</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LCY_BLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">468</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LCY_BLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">468</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LCY_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">467</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LCY_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">467</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LC_VV10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">469</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LC_VV10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">469</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LRC_WPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">473</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LRC_WPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">473</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LRC_WPBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">465</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LRC_WPBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">465</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MB3LYP_RC04</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">437</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MB3LYP_RC04</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">437</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPW3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">419</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPW3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">419</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPW3PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">415</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPW3PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">415</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPWLYP1M</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">453</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPWLYP1M</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">453</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_O3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">404</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_O3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">404</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_PBE0_13</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">456</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_PBE0_13</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">456</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_PBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">406</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_PBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">406</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_REVB3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">454</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_REVB3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">454</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1a</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">420</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1a</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">420</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1b</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">421</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1b</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">421</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1c</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">422</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1c</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">422</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2a</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">423</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2a</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">423</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2b</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">424</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2b</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">424</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2c</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">425</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2c</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">425</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_TUNED_CAM_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">434</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_TUNED_CAM_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">434</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">463</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">463</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">464</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">464</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">471</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">471</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">466</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">466</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_X3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">411</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_X3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">411</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_mPW1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">405</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_mPW1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">405</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_mPW1PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">418</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_mPW1PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">418</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX">
-<span class="sig-name descname"><span class="pre">HYB_GGA_X_N12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">81</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_X_N12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">81</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X">
-<span class="sig-name descname"><span class="pre">HYB_GGA_X_SOGGA11_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">426</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_X_SOGGA11_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">426</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_B86B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">441</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_B86B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">441</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_B88B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">440</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_B88B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">440</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_BB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">443</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_BB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">443</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">438</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">438</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">439</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">439</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">449</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">449</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">450</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">450</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">444</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">444</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">460</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">460</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">461</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">461</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">462</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">462</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_MPW1B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">445</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_MPW1B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">445</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_MPWB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">446</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_MPWB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">446</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PW6B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">451</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PW6B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">451</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PW86B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">442</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PW86B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">442</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PWB6K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">452</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PWB6K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">452</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_REVTPSSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">458</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_REVTPSSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">458</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_TPSSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">457</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_TPSSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">457</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_WB97M_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">531</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_WB97M_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">531</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_X1B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">447</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_X1B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">447</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_XB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">448</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_XB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">448</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_DLDF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">36</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_DLDF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">36</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MN12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">248</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MN12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">248</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MN15</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">268</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MN15</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">268</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MS2H</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">224</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MS2H</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">224</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MVSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">474</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MVSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">474</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_SCAN0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">264</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_SCAN0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">264</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_CSC">
-<span class="sig-name descname"><span class="pre">LDA_C_1D_CSC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">18</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_CSC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_1D_CSC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">18</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_CSC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_LOOS">
-<span class="sig-name descname"><span class="pre">LDA_C_1D_LOOS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">26</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_LOOS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_1D_LOOS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">26</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_LOOS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_AMGB">
-<span class="sig-name descname"><span class="pre">LDA_C_2D_AMGB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_AMGB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_2D_AMGB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_AMGB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_PRM">
-<span class="sig-name descname"><span class="pre">LDA_C_2D_PRM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">16</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_PRM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_2D_PRM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">16</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_PRM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GL">
-<span class="sig-name descname"><span class="pre">LDA_C_GL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_GL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GOMBAS">
-<span class="sig-name descname"><span class="pre">LDA_C_GOMBAS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">24</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GOMBAS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_GOMBAS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">24</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GOMBAS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_HL">
-<span class="sig-name descname"><span class="pre">LDA_C_HL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_HL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_HL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_HL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML1">
-<span class="sig-name descname"><span class="pre">LDA_C_ML1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">22</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_ML1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">22</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML2">
-<span class="sig-name descname"><span class="pre">LDA_C_ML2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">23</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_ML2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">23</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PW">
-<span class="sig-name descname"><span class="pre">LDA_C_OB_PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_OB_PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PZ">
-<span class="sig-name descname"><span class="pre">LDA_C_OB_PZ</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PZ" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_OB_PZ</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PZ" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW">
-<span class="sig-name descname"><span class="pre">LDA_C_PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_MOD">
-<span class="sig-name descname"><span class="pre">LDA_C_PW_MOD</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_MOD" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_PW_MOD</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_MOD" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_RPA">
-<span class="sig-name descname"><span class="pre">LDA_C_PW_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">25</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_RPA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_PW_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">25</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_RPA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ">
-<span class="sig-name descname"><span class="pre">LDA_C_PZ</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_PZ</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ_MOD">
-<span class="sig-name descname"><span class="pre">LDA_C_PZ_MOD</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ_MOD" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_PZ_MOD</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ_MOD" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RC04">
-<span class="sig-name descname"><span class="pre">LDA_C_RC04</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">27</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RC04" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_RC04</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">27</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RC04" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RPA">
-<span class="sig-name descname"><span class="pre">LDA_C_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RPA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RPA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_1">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">28</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">28</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_2">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">29</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">29</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_3">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">30</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">30</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_4">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN_4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">31</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN_4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">31</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_RPA">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_RPA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_RPA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_WIGNER">
-<span class="sig-name descname"><span class="pre">LDA_C_WIGNER</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_WIGNER" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_WIGNER</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_WIGNER" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_XALPHA">
-<span class="sig-name descname"><span class="pre">LDA_C_XALPHA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_XALPHA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_XALPHA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_XALPHA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_vBH">
-<span class="sig-name descname"><span class="pre">LDA_C_vBH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">17</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_vBH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_vBH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">17</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_vBH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_K_LP">
-<span class="sig-name descname"><span class="pre">LDA_K_LP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">51</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_LP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_K_LP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">51</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_LP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_K_TF">
-<span class="sig-name descname"><span class="pre">LDA_K_TF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_TF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_K_TF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_TF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_X">
-<span class="sig-name descname"><span class="pre">LDA_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_KSDT">
-<span class="sig-name descname"><span class="pre">LDA_XC_KSDT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">259</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_KSDT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_XC_KSDT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">259</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_KSDT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_TETER93">
-<span class="sig-name descname"><span class="pre">LDA_XC_TETER93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_TETER93" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_XC_TETER93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_TETER93" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_ZLP">
-<span class="sig-name descname"><span class="pre">LDA_XC_ZLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">43</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_ZLP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_XC_ZLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">43</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_ZLP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_X_1D">
-<span class="sig-name descname"><span class="pre">LDA_X_1D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">21</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_1D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_X_1D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">21</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_1D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_X_2D">
-<span class="sig-name descname"><span class="pre">LDA_X_2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">19</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_2D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_X_2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">19</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_2D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_BC95">
-<span class="sig-name descname"><span class="pre">MGGA_C_BC95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">240</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_BC95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_BC95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">240</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_BC95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CC06">
-<span class="sig-name descname"><span class="pre">MGGA_C_CC06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">229</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CC06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_CC06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">229</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CC06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CS">
-<span class="sig-name descname"><span class="pre">MGGA_C_CS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">72</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_CS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">72</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_DLDF">
-<span class="sig-name descname"><span class="pre">MGGA_C_DLDF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">37</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_DLDF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_DLDF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">37</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_DLDF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05">
-<span class="sig-name descname"><span class="pre">MGGA_C_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">237</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">237</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05_2X">
-<span class="sig-name descname"><span class="pre">MGGA_C_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">238</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">238</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06">
-<span class="sig-name descname"><span class="pre">MGGA_C_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">235</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">235</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_2X">
-<span class="sig-name descname"><span class="pre">MGGA_C_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">236</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">236</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_HF">
-<span class="sig-name descname"><span class="pre">MGGA_C_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">234</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_HF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">234</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_HF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_L">
-<span class="sig-name descname"><span class="pre">MGGA_C_M06_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">233</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M06_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">233</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_HX">
-<span class="sig-name descname"><span class="pre">MGGA_C_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">78</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_HX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">78</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_HX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_SO">
-<span class="sig-name descname"><span class="pre">MGGA_C_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">77</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_SO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">77</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_SO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11">
-<span class="sig-name descname"><span class="pre">MGGA_C_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">76</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">76</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11_L">
-<span class="sig-name descname"><span class="pre">MGGA_C_M11_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">75</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M11_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">75</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_L">
-<span class="sig-name descname"><span class="pre">MGGA_C_MN12_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">74</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_MN12_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">74</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_SX">
-<span class="sig-name descname"><span class="pre">MGGA_C_MN12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">73</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_SX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_MN12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">73</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_SX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15">
-<span class="sig-name descname"><span class="pre">MGGA_C_MN15</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">269</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_MN15</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">269</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15_L">
-<span class="sig-name descname"><span class="pre">MGGA_C_MN15_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">261</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_MN15_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">261</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_PKZB">
-<span class="sig-name descname"><span class="pre">MGGA_C_PKZB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">239</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_PKZB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_PKZB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">239</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_PKZB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_REVTPSS">
-<span class="sig-name descname"><span class="pre">MGGA_C_REVTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">241</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_REVTPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_REVTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">241</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_REVTPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_SCAN">
-<span class="sig-name descname"><span class="pre">MGGA_C_SCAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">267</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_SCAN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_SCAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">267</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_SCAN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSS">
-<span class="sig-name descname"><span class="pre">MGGA_C_TPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">231</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_TPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">231</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSSLOC">
-<span class="sig-name descname"><span class="pre">MGGA_C_TPSSLOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">247</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSSLOC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_TPSSLOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">247</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSSLOC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_VSXC">
-<span class="sig-name descname"><span class="pre">MGGA_C_VSXC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">232</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_VSXC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_VSXC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">232</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_VSXC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_B97M_V">
-<span class="sig-name descname"><span class="pre">MGGA_XC_B97M_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">254</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_B97M_V" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_XC_B97M_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">254</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_B97M_V" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_OTPSS_D">
-<span class="sig-name descname"><span class="pre">MGGA_XC_OTPSS_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">64</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_OTPSS_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_XC_OTPSS_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">64</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_OTPSS_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_TPSSLYP1W">
-<span class="sig-name descname"><span class="pre">MGGA_XC_TPSSLYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">242</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_TPSSLYP1W" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_XC_TPSSLYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">242</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_TPSSLYP1W" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_ZLP">
-<span class="sig-name descname"><span class="pre">MGGA_XC_ZLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">42</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_ZLP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_XC_ZLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">42</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_ZLP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07">
-<span class="sig-name descname"><span class="pre">MGGA_X_2D_PRHG07</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">210</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_2D_PRHG07</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">210</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07_PRP10">
-<span class="sig-name descname"><span class="pre">MGGA_X_2D_PRHG07_PRP10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">211</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07_PRP10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_2D_PRHG07_PRP10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">211</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07_PRP10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BJ06">
-<span class="sig-name descname"><span class="pre">MGGA_X_BJ06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">207</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BJ06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_BJ06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">207</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BJ06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BLOC">
-<span class="sig-name descname"><span class="pre">MGGA_X_BLOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">244</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BLOC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_BLOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">244</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BLOC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BR89">
-<span class="sig-name descname"><span class="pre">MGGA_X_BR89</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">206</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BR89" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_BR89</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">206</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BR89" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_GVT4">
-<span class="sig-name descname"><span class="pre">MGGA_X_GVT4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">204</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_GVT4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_GVT4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">204</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_GVT4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_LTA">
-<span class="sig-name descname"><span class="pre">MGGA_X_LTA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">201</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_LTA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_LTA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">201</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_LTA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05">
-<span class="sig-name descname"><span class="pre">MGGA_X_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">214</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">214</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05_2X">
-<span class="sig-name descname"><span class="pre">MGGA_X_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">215</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">215</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06">
-<span class="sig-name descname"><span class="pre">MGGA_X_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">217</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">217</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_2X">
-<span class="sig-name descname"><span class="pre">MGGA_X_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">218</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">218</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_HF">
-<span class="sig-name descname"><span class="pre">MGGA_X_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">216</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_HF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">216</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_HF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L">
-<span class="sig-name descname"><span class="pre">MGGA_X_M06_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">203</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M06_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">203</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX">
-<span class="sig-name descname"><span class="pre">MGGA_X_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">219</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">219</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO">
-<span class="sig-name descname"><span class="pre">MGGA_X_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">220</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">220</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11">
-<span class="sig-name descname"><span class="pre">MGGA_X_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">225</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">225</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L">
-<span class="sig-name descname"><span class="pre">MGGA_X_M11_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">226</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M11_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">226</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF">
-<span class="sig-name descname"><span class="pre">MGGA_X_MBEEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">249</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MBEEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">249</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW">
-<span class="sig-name descname"><span class="pre">MGGA_X_MBEEFVDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">250</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MBEEFVDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">250</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00">
-<span class="sig-name descname"><span class="pre">MGGA_X_MK00</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">230</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MK00</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">230</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B">
-<span class="sig-name descname"><span class="pre">MGGA_X_MK00B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">243</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MK00B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">243</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L">
-<span class="sig-name descname"><span class="pre">MGGA_X_MN12_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">227</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MN12_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">227</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L">
-<span class="sig-name descname"><span class="pre">MGGA_X_MN15_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">260</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MN15_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">260</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS">
-<span class="sig-name descname"><span class="pre">MGGA_X_MODTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">245</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MODTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">245</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0">
-<span class="sig-name descname"><span class="pre">MGGA_X_MS0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">221</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MS0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">221</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1">
-<span class="sig-name descname"><span class="pre">MGGA_X_MS1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">222</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MS1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">222</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2">
-<span class="sig-name descname"><span class="pre">MGGA_X_MS2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">223</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MS2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">223</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS">
-<span class="sig-name descname"><span class="pre">MGGA_X_MVS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">257</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MVS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">257</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB">
-<span class="sig-name descname"><span class="pre">MGGA_X_PKZB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">213</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_PKZB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">213</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS">
-<span class="sig-name descname"><span class="pre">MGGA_X_REVTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">212</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_REVTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">212</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09">
-<span class="sig-name descname"><span class="pre">MGGA_X_RPP09</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">209</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_RPP09</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">209</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN">
-<span class="sig-name descname"><span class="pre">MGGA_X_SCAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">263</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_SCAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">263</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TAU_HCTH">
-<span class="sig-name descname"><span class="pre">MGGA_X_TAU_HCTH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">205</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TAU_HCTH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_TAU_HCTH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">205</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TAU_HCTH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TB09">
-<span class="sig-name descname"><span class="pre">MGGA_X_TB09</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">208</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TB09" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_TB09</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">208</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TB09" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TPSS">
-<span class="sig-name descname"><span class="pre">MGGA_X_TPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">202</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_TPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">202</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.all_families">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_families</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py#L423-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.all_families" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_families</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py#L423-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.all_families" title="Link to this definition"></a></dt>
 <dd><p>List of strings with the libxc families.
 Note that XC_FAMILY if removed from the string e.g. XC_FAMILY_LDA becomes LDA.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.all_kinds">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_kinds</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py#L430-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.all_kinds" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_kinds</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py#L430-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.all_kinds" title="Link to this definition"></a></dt>
 <dd><p>List of strings with the libxc kinds.
 Also in this case, the string is obtained by remove the <a href="#id12"><span class="problematic" id="id13">XC_</span></a> prefix.
 XC_CORRELATION –&gt; CORRELATION.</p>
@@ -6176,80 +6178,80 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py#L488-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py#L488-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Serialize to MSONable dict representation,
 e.g. to write to disk as JSON.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py#L498-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py#L498-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Deserialize from MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.info_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">info_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.info_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">info_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.info_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with metadata. see libxc_docs.json.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_c_kind">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_c_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_c_kind" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_c_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_c_kind" title="Link to this definition"></a></dt>
 <dd><p>True if this is a correlation-only functional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_gga_family">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_gga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_gga_family" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_gga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_gga_family" title="Link to this definition"></a></dt>
 <dd><p>True if this functional belongs to the GGA family.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hyb_gga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hyb_gga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family" title="Link to this definition"></a></dt>
 <dd><p>True if this functional belongs to the hybrid + GGA family.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hyb_mgga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hyb_mgga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family" title="Link to this definition"></a></dt>
 <dd><p>True if this functional belongs to the hybrid + meta-GGA family.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_k_kind">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_k_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_k_kind" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_k_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_k_kind" title="Link to this definition"></a></dt>
 <dd><p>True if this is a kinetic functional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_lda_family">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_lda_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_lda_family" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_lda_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_lda_family" title="Link to this definition"></a></dt>
 <dd><p>True if this functional belongs to the LDA family.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_mgga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_mgga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family" title="Link to this definition"></a></dt>
 <dd><p>True if this functional belongs to the meta-GGA family.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_x_kind">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_x_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_x_kind" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_x_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_x_kind" title="Link to this definition"></a></dt>
 <dd><p>True if this is an exchange-only functional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_xc_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_xc_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind" title="Link to this definition"></a></dt>
 <dd><p>True if this is a exchange+correlation functional.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.to_json">
-<span class="sig-name descname"><span class="pre">to_json</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py#L503-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.to_json" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_json</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py#L503-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.to_json" title="Link to this definition"></a></dt>
 <dd><p>Get a JSON string representation of the LibxcFunc.</p>
 </dd></dl>
 
@@ -6262,7 +6264,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 solids. Useful for predicting PDOS character from structural information.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MolecularOrbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/molecular_orbitals.py#L17-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MolecularOrbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/molecular_orbitals.py#L17-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Represents the character of bands in a solid. The input is a chemical
 formula, since no structural characteristics are taken into account.</p>
@@ -6283,31 +6285,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.composition">
-<span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.composition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.composition" title="Link to this definition"></a></dt>
 <dd><p>the composition as a dictionary. Ex: {‘Sr’: 1, ‘Ti’: 1, ‘O’, 3}</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.elements">
-<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elements" title="Link to this definition"></a></dt>
 <dd><p>the dictionary keys for the composition</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg">
-<span class="sig-name descname"><span class="pre">elec_neg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elec_neg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg" title="Link to this definition"></a></dt>
 <dd><p>the maximum pairwise electronegativity difference</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.aos">
-<span class="sig-name descname"><span class="pre">aos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">aos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos" title="Link to this definition"></a></dt>
 <dd><p>the constituent atomic orbitals for each element as a dictionary</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges">
-<span class="sig-name descname"><span class="pre">band_edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">band_edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges" title="Link to this definition"></a></dt>
 <dd><p>dictionary containing the highest occupied molecular orbital (HOMO),
 lowest unoccupied molecular orbital (LUMO), and whether the material is predicted
 to be a metal</p>
@@ -6315,7 +6317,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list">
-<span class="sig-name descname"><span class="pre">aos_as_list</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/molecular_orbitals.py#L69-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">aos_as_list</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/molecular_orbitals.py#L69-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list" title="Link to this definition"></a></dt>
 <dd><p>The orbitals energies in eV are represented as
 [[‘O’, ‘1s’, -18.758245], [‘O’, ‘2s’, -0.871362], [‘O’, ‘2p’, -0.338381]]
 Data is obtained from
@@ -6329,7 +6331,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity">
-<span class="sig-name descname"><span class="pre">max_electronegativity</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/molecular_orbitals.py#L59-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_electronegativity</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/molecular_orbitals.py#L59-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>The maximum pairwise electronegativity difference.</p>
@@ -6339,7 +6341,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges">
-<span class="sig-name descname"><span class="pre">obtain_band_edges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/molecular_orbitals.py#L83-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">obtain_band_edges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/molecular_orbitals.py#L83-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges" title="Link to this definition"></a></dt>
 <dd><p>Fill up the atomic orbitals with available electrons.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -6356,7 +6358,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes that operate on points or vectors in 3D space.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagSymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L502-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagSymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L502-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><code class="xref py py-class docutils literal notranslate"><span class="pre">SymmOp</span></code></a></p>
 <p>Thin wrapper around SymmOp to extend it to support magnetic symmetry by including a time
 reversal operator. Magnetic symmetry is similar to conventional crystal symmetry, except
@@ -6378,20 +6380,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L652-L660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L652-L660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.as_xyzt_str">
-<span class="sig-name descname"><span class="pre">as_xyzt_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L645-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_xyzt_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_xyzt_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L645-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_xyzt_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’,
 ‘-y+1/2, x+1/2, z+1/2, +1’, etc. Only works for integer rotation matrices.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L662-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L662-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -6404,7 +6406,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation_and_time_reversal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L600-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation_and_time_reversal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L600-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal" title="Link to this definition"></a></dt>
 <dd><p>Create a symmetry operation from a rotation matrix, translation
 vector and time reversal operator.</p>
 <dl class="field-list simple">
@@ -6424,7 +6426,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_symmop">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L587-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_symmop" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L587-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_symmop" title="Link to this definition"></a></dt>
 <dd><p>Initialize a MagSymmOp from a SymmOp and time reversal operator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6441,7 +6443,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_xyzt_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyzt_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyzt_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L624-L643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_xyzt_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyzt_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyzt_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L624-L643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_xyzt_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>xyzt_str</strong> (<em>str</em>) – of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’,
@@ -6455,7 +6457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.operate_magmom">
-<span class="sig-name descname"><span class="pre">operate_magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L559-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.operate_magmom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operate_magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L559-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.operate_magmom" title="Link to this definition"></a></dt>
 <dd><p>Apply time reversal operator on the magnetic moment. Note that
 magnetic moments transform as axial vectors, not polar vectors.</p>
 <p>See ‘Symmetry and magnetic structures’, Rodríguez-Carvajal and
@@ -6477,14 +6479,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L28-L499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L28-L499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A symmetry operation in Cartesian space. Consists of a rotation plus a
 translation. Implementation is as an affine transformation matrix of rank 4
 for efficiency. Read: <a class="reference external" href="https://wikipedia.org/wiki/Affine_transformation">https://wikipedia.org/wiki/Affine_transformation</a>.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.affine_matrix">
-<span class="sig-name descname"><span class="pre">affine_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.affine_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">affine_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.affine_matrix" title="Link to this definition"></a></dt>
 <dd><p>A 4x4 array representing the symmetry operation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6511,7 +6513,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.apply_rotation_only">
-<span class="sig-name descname"><span class="pre">apply_rotation_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L144-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.apply_rotation_only" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_rotation_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L144-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.apply_rotation_only" title="Link to this definition"></a></dt>
 <dd><p>Vectors should only be operated by the rotation matrix and not the
 translation vector.</p>
 <dl class="field-list simple">
@@ -6523,7 +6525,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.are_symmetrically_related">
-<span class="sig-name descname"><span class="pre">are_symmetrically_related</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L177-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_symmetrically_related</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L177-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related" title="Link to this definition"></a></dt>
 <dd><p>Check if two points are symmetrically related.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6544,7 +6546,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors">
-<span class="sig-name descname"><span class="pre">are_symmetrically_related_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L195-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_symmetrically_related_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L195-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors" title="Link to this definition"></a></dt>
 <dd><p>Check if two vectors, or rather two vectors that connect two points
 each are symmetrically related. r_a and r_b give the change of unit
 cells. Two vectors are also considered symmetrically equivalent if starting
@@ -6577,20 +6579,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L438-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L438-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.as_xyz_str">
-<span class="sig-name descname"><span class="pre">as_xyz_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L447-L459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_xyz_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_xyz_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L447-L459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_xyz_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-y+1/2, x+1/2, z+1/2’, etc.
 Only works for integer rotation matrices.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_axis_angle_and_translation">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_axis_angle_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L258-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_axis_angle_and_translation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_axis_angle_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L258-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_axis_angle_and_translation" title="Link to this definition"></a></dt>
 <dd><p>Generate a SymmOp for a rotation about a given axis plus translation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6611,7 +6613,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L490-L499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L490-L499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -6624,7 +6626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_origin_axis_angle">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_axis_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L300-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_origin_axis_angle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_axis_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L300-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_origin_axis_angle" title="Link to this definition"></a></dt>
 <dd><p>Generate a SymmOp for a rotation about a given axis through an
 origin.</p>
 <dl class="field-list simple">
@@ -6646,7 +6648,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_rotation_and_translation">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L89-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_rotation_and_translation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L89-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_rotation_and_translation" title="Link to this definition"></a></dt>
 <dd><p>Create a symmetry operation from a rotation matrix and a translation
 vector.</p>
 <dl class="field-list simple">
@@ -6665,7 +6667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_xyz_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyz_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyz_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L461-L488"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_xyz_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyz_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyz_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L461-L488"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_xyz_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>xyz_str</strong> – string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-2y+1/2, 3x+1/2, z-y+1/2’, etc.</p>
@@ -6678,13 +6680,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inverse" title="Link to this definition"></a></dt>
 <dd><p>Inverse of transformation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.inversion">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inversion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L404-L418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inversion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inversion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L404-L418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inversion" title="Link to this definition"></a></dt>
 <dd><p>Inversion symmetry operation about axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6699,7 +6701,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.operate">
-<span class="sig-name descname"><span class="pre">operate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L119-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L119-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate" title="Link to this definition"></a></dt>
 <dd><p>Apply the operation on a point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6713,7 +6715,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.operate_multi">
-<span class="sig-name descname"><span class="pre">operate_multi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L131-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate_multi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operate_multi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L131-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate_multi" title="Link to this definition"></a></dt>
 <dd><p>Apply the operation on a list of points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6727,7 +6729,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.reflection">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L371-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.reflection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L371-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.reflection" title="Link to this definition"></a></dt>
 <dd><p>Get reflection symmetry operation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6746,13 +6748,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.rotation_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotation_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotation_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotation_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotation_matrix" title="Link to this definition"></a></dt>
 <dd><p>A 3x3 numpy.array representing the rotation matrix.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.rotoreflection">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotoreflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L420-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotoreflection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotoreflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L420-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotoreflection" title="Link to this definition"></a></dt>
 <dd><p>Get a roto-reflection symmetry operation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6771,7 +6773,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.transform_tensor">
-<span class="sig-name descname"><span class="pre">transform_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L153-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.transform_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py#L153-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.transform_tensor" title="Link to this definition"></a></dt>
 <dd><p>Apply rotation portion to a tensor. Note that tensor has to be in
 full form, not the Voigt form.</p>
 <dl class="field-list simple">
@@ -6786,7 +6788,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.translation_vector">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">translation_vector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.translation_vector" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">translation_vector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.translation_vector" title="Link to this definition"></a></dt>
 <dd><p>A rank 1 numpy.array of dim 3 representing the translation vector.</p>
 </dd></dl>
 
@@ -6798,7 +6800,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes representing Element, Species (Element + oxidation state) and PeriodicTable.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecie">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1602-L1606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1602-L1606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecie" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><code class="xref py py-class docutils literal notranslate"><span class="pre">DummySpecies</span></code></a></p>
 <p>This maps the historical grammatically inaccurate DummySpecie to DummySpecies
 to maintain backwards compatibility.</p>
@@ -6821,14 +6823,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1422-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1422-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><code class="xref py py-class docutils literal notranslate"><span class="pre">Species</span></code></a></p>
 <p>A special specie for representing non-traditional elements or species. For
 example, representation of vacancies (charged or otherwise), or special
 sites, etc.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.oxi_state">
-<span class="sig-name descname"><span class="pre">oxi_state</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.oxi_state" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxi_state</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.oxi_state" title="Link to this definition"></a></dt>
 <dd><p>Oxidation state associated with Species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6839,7 +6841,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.Z">
-<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.Z" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.Z" title="Link to this definition"></a></dt>
 <dd><p>DummySpecies is always assigned an atomic number equal to the hash
 number of the symbol. Obviously, it makes no sense whatsoever to use
 the atomic number of a Dummy specie for anything scientific. The purpose
@@ -6854,7 +6856,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.A">
-<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.A" title="Link to this definition"></a></dt>
 <dd><p>Just as for Z, to get a DummySpecies to behave like an Element,
 it needs atomic mass number A (arbitrarily set to twice Z).</p>
 <dl class="field-list simple">
@@ -6866,7 +6868,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.X">
-<span class="sig-name descname"><span class="pre">X</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">X</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.X" title="Link to this definition"></a></dt>
 <dd><p>DummySpecies is always assigned a Pauling electronegativity of 0.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6892,7 +6894,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">A</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">A</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Atomic mass number of a DummySpecies.</p>
 <p>To behave like an ElementBase object (from which Species inherits),
 DummySpecies needs an atomic mass number. Consistent with the
@@ -6901,14 +6903,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id1">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">X</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">X</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd><p>DummySpecies is always assigned a Pauling electronegativity of 0. The effect of
 this is that DummySpecies are always sorted in front of actual Species.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id2">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Proton number of DummySpecies.</p>
 <p>DummySpecies is always assigned an atomic number equal to the hash of
 the symbol. This is necessary for the DummySpecies object to behave like
@@ -6917,13 +6919,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1573-L1581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1573-L1581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1583-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1583-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -6936,7 +6938,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1545-L1571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1545-L1571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_str" title="Link to this definition"></a></dt>
 <dd><p>Get a Dummy from a string representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6954,13 +6956,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id3">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxi_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxi_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd><p>Oxidation state associated with DummySpecies.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.symbol" title="Link to this definition"></a></dt>
 <dd><p>Symbol for DummySpecies.</p>
 </dd></dl>
 
@@ -6968,7 +6970,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L874-L1000"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L874-L1000"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase" title="pymatgen.core.periodic_table.ElementBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">ElementBase</span></code></a></p>
 <p>Enum representing an element in the periodic table.</p>
 <p>Basic immutable element object with all relevant properties.</p>
@@ -6983,7 +6985,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Z">
-<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Z" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Z" title="Link to this definition"></a></dt>
 <dd><p>Atomic number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6994,7 +6996,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.symbol" title="Link to this definition"></a></dt>
 <dd><p>Element symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7005,7 +7007,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.long_name">
-<span class="sig-name descname"><span class="pre">long_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.long_name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">long_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.long_name" title="Link to this definition"></a></dt>
 <dd><p>Long name for element. e.g. “Hydrogen”.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7016,7 +7018,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.A">
-<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.A" title="Link to this definition"></a></dt>
 <dd><p>Atomic mass number (number of protons plus neutrons).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7027,7 +7029,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.atomic_radius_calculated">
-<span class="sig-name descname"><span class="pre">atomic_radius_calculated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_radius_calculated" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_radius_calculated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_radius_calculated" title="Link to this definition"></a></dt>
 <dd><p>Calculated atomic radius for the element. This is the empirical value.
 Data is obtained from <a class="reference external" href="https://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page">https://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page</a>).</p>
 <dl class="field-list simple">
@@ -7039,7 +7041,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.van_der_waals_radius">
-<span class="sig-name descname"><span class="pre">van_der_waals_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.van_der_waals_radius" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">van_der_waals_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.van_der_waals_radius" title="Link to this definition"></a></dt>
 <dd><p>Van der Waals radius for the element. This is the empirical value determined
 from critical reviews of X-ray diffraction, gas kinetic collision cross-section, and other experimental
 data by Bondi and later workers. The uncertainty in these values is on the order of 0.1 Å.
@@ -7054,7 +7056,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.mendeleev_no">
-<span class="sig-name descname"><span class="pre">mendeleev_no</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.mendeleev_no" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mendeleev_no</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.mendeleev_no" title="Link to this definition"></a></dt>
 <dd><p>Mendeleev number from definition given by Pettifor, D. G. (1984). A chemical scale
 for crystal-structure maps. Solid State Communications, 51 (1), 31-34.</p>
 <dl class="field-list simple">
@@ -7066,7 +7068,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.electrical_resistivity">
-<span class="sig-name descname"><span class="pre">electrical_resistivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.electrical_resistivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrical_resistivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.electrical_resistivity" title="Link to this definition"></a></dt>
 <dd><p>Electrical resistivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7077,7 +7079,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.velocity_of_sound">
-<span class="sig-name descname"><span class="pre">velocity_of_sound</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.velocity_of_sound" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">velocity_of_sound</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.velocity_of_sound" title="Link to this definition"></a></dt>
 <dd><p>Velocity of sound.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7088,7 +7090,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.reflectivity">
-<span class="sig-name descname"><span class="pre">reflectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.reflectivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reflectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.reflectivity" title="Link to this definition"></a></dt>
 <dd><p>Reflectivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7099,7 +7101,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.refractive_index">
-<span class="sig-name descname"><span class="pre">refractive_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.refractive_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">refractive_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.refractive_index" title="Link to this definition"></a></dt>
 <dd><p>Refractive index.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7110,7 +7112,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.poissons_ratio">
-<span class="sig-name descname"><span class="pre">poissons_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.poissons_ratio" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">poissons_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.poissons_ratio" title="Link to this definition"></a></dt>
 <dd><p>Poisson’s ratio.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7121,7 +7123,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.molar_volume">
-<span class="sig-name descname"><span class="pre">molar_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.molar_volume" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">molar_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.molar_volume" title="Link to this definition"></a></dt>
 <dd><p>Molar volume.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7132,7 +7134,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.electronic_structure">
-<span class="sig-name descname"><span class="pre">electronic_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.electronic_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electronic_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.electronic_structure" title="Link to this definition"></a></dt>
 <dd><p>Electronic structure. e.g. The electronic structure for Fe is represented
 as [Ar].3d6.4s2.</p>
 <dl class="field-list simple">
@@ -7144,7 +7146,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.atomic_orbitals">
-<span class="sig-name descname"><span class="pre">atomic_orbitals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_orbitals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_orbitals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_orbitals" title="Link to this definition"></a></dt>
 <dd><p>Atomic Orbitals. Energy of the atomic orbitals as a dict. e.g. The orbitals
 energies in Hartree are represented as {‘1s’: -1.0, ‘2s’: -0.1}. Data is obtained from
 <a class="reference external" href="https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations">https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations</a>.
@@ -7158,7 +7160,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.atomic_orbitals_eV">
-<span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_orbitals_eV" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_orbitals_eV" title="Link to this definition"></a></dt>
 <dd><p>Atomic Orbitals. Same as <cite>atomic_orbitals</cite> but energies are in eV.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7169,7 +7171,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.thermal_conductivity">
-<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.thermal_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.thermal_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Thermal conductivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7180,7 +7182,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.boiling_point">
-<span class="sig-name descname"><span class="pre">boiling_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.boiling_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">boiling_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.boiling_point" title="Link to this definition"></a></dt>
 <dd><p>Boiling point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7191,7 +7193,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.melting_point">
-<span class="sig-name descname"><span class="pre">melting_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.melting_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">melting_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.melting_point" title="Link to this definition"></a></dt>
 <dd><p>Melting point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7202,7 +7204,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.critical_temperature">
-<span class="sig-name descname"><span class="pre">critical_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.critical_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">critical_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.critical_temperature" title="Link to this definition"></a></dt>
 <dd><p>Critical temperature.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7213,7 +7215,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.superconduction_temperature">
-<span class="sig-name descname"><span class="pre">superconduction_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.superconduction_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">superconduction_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.superconduction_temperature" title="Link to this definition"></a></dt>
 <dd><p>Superconduction temperature.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7224,7 +7226,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.liquid_range">
-<span class="sig-name descname"><span class="pre">liquid_range</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.liquid_range" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">liquid_range</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.liquid_range" title="Link to this definition"></a></dt>
 <dd><p>Liquid range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7235,7 +7237,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.bulk_modulus">
-<span class="sig-name descname"><span class="pre">bulk_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.bulk_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bulk_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.bulk_modulus" title="Link to this definition"></a></dt>
 <dd><p>Bulk modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7246,7 +7248,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.youngs_modulus">
-<span class="sig-name descname"><span class="pre">youngs_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.youngs_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">youngs_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.youngs_modulus" title="Link to this definition"></a></dt>
 <dd><p>Young’s modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7257,7 +7259,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.brinell_hardness">
-<span class="sig-name descname"><span class="pre">brinell_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.brinell_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">brinell_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.brinell_hardness" title="Link to this definition"></a></dt>
 <dd><p>Brinell hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7268,7 +7270,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.rigidity_modulus">
-<span class="sig-name descname"><span class="pre">rigidity_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.rigidity_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rigidity_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.rigidity_modulus" title="Link to this definition"></a></dt>
 <dd><p>Rigidity modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7279,7 +7281,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.mineral_hardness">
-<span class="sig-name descname"><span class="pre">mineral_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.mineral_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mineral_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.mineral_hardness" title="Link to this definition"></a></dt>
 <dd><p>Mineral hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7290,7 +7292,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.vickers_hardness">
-<span class="sig-name descname"><span class="pre">vickers_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.vickers_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vickers_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.vickers_hardness" title="Link to this definition"></a></dt>
 <dd><p>Vicker’s hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7301,7 +7303,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.density_of_solid">
-<span class="sig-name descname"><span class="pre">density_of_solid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.density_of_solid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">density_of_solid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.density_of_solid" title="Link to this definition"></a></dt>
 <dd><p>Density of solid phase.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7312,7 +7314,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.coefficient_of_linear_thermal_expansion">
-<span class="sig-name descname"><span class="pre">coefficient_of_linear_thermal_expansion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.coefficient_of_linear_thermal_expansion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coefficient_of_linear_thermal_expansion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.coefficient_of_linear_thermal_expansion" title="Link to this definition"></a></dt>
 <dd><p>Coefficient of linear thermal expansion.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7323,7 +7325,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.ground_level">
-<span class="sig-name descname"><span class="pre">ground_level</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.ground_level" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ground_level</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.ground_level" title="Link to this definition"></a></dt>
 <dd><p>Ground level for element.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7334,7 +7336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.ionization_energies">
-<span class="sig-name descname"><span class="pre">ionization_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.ionization_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ionization_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.ionization_energies" title="Link to this definition"></a></dt>
 <dd><p>List of ionization energies. First value is the first
 ionization energy, second is the second ionization energy, etc. Note that this is zero-based indexing!
 So Element.ionization_energies[0] refer to the 1st ionization energy. Values are from the NIST Atomic
@@ -7348,609 +7350,609 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ac">
-<span class="sig-name descname"><span class="pre">Ac</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ac'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ac" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ac</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ac'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ac" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ag">
-<span class="sig-name descname"><span class="pre">Ag</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ag'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ag</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ag'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ag" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Al">
-<span class="sig-name descname"><span class="pre">Al</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Al'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Al" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Al</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Al'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Al" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Am">
-<span class="sig-name descname"><span class="pre">Am</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Am'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Am" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Am</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Am'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Am" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ar">
-<span class="sig-name descname"><span class="pre">Ar</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ar'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ar</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ar'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.As">
-<span class="sig-name descname"><span class="pre">As</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'As'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.As" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">As</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'As'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.As" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.At">
-<span class="sig-name descname"><span class="pre">At</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'At'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.At" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">At</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'At'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.At" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Au">
-<span class="sig-name descname"><span class="pre">Au</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Au'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Au" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Au</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Au'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Au" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.B">
-<span class="sig-name descname"><span class="pre">B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'B'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.B" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'B'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.B" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ba">
-<span class="sig-name descname"><span class="pre">Ba</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ba'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ba" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ba</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ba'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ba" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Be">
-<span class="sig-name descname"><span class="pre">Be</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Be'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Be" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Be</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Be'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Be" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Bh">
-<span class="sig-name descname"><span class="pre">Bh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Bh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bh" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Bi">
-<span class="sig-name descname"><span class="pre">Bi</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bi'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Bi</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bi'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bi" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Bk">
-<span class="sig-name descname"><span class="pre">Bk</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bk'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Bk</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bk'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bk" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Br">
-<span class="sig-name descname"><span class="pre">Br</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Br'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Br" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Br</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Br'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Br" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.C">
-<span class="sig-name descname"><span class="pre">C</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'C'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.C" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">C</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'C'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.C" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ca">
-<span class="sig-name descname"><span class="pre">Ca</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ca'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ca" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ca</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ca'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ca" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cd">
-<span class="sig-name descname"><span class="pre">Cd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cd" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ce">
-<span class="sig-name descname"><span class="pre">Ce</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ce'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ce</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ce'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ce" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cf">
-<span class="sig-name descname"><span class="pre">Cf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cf" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cl">
-<span class="sig-name descname"><span class="pre">Cl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cl" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cm">
-<span class="sig-name descname"><span class="pre">Cm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cm" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cn">
-<span class="sig-name descname"><span class="pre">Cn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cn" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Co">
-<span class="sig-name descname"><span class="pre">Co</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Co'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Co" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Co</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Co'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Co" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cr">
-<span class="sig-name descname"><span class="pre">Cr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cs">
-<span class="sig-name descname"><span class="pre">Cs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cs" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cu">
-<span class="sig-name descname"><span class="pre">Cu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cu" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.D">
-<span class="sig-name descname"><span class="pre">D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'D'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'D'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Db">
-<span class="sig-name descname"><span class="pre">Db</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Db'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Db" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Db</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Db'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Db" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ds">
-<span class="sig-name descname"><span class="pre">Ds</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ds'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ds</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ds'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ds" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Dy">
-<span class="sig-name descname"><span class="pre">Dy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Dy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Dy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Dy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Dy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Dy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Er">
-<span class="sig-name descname"><span class="pre">Er</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Er'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Er" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Er</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Er'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Er" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Es">
-<span class="sig-name descname"><span class="pre">Es</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Es'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Es" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Es</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Es'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Es" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Eu">
-<span class="sig-name descname"><span class="pre">Eu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Eu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Eu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Eu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Eu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Eu" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.F">
-<span class="sig-name descname"><span class="pre">F</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'F'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.F" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">F</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'F'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.F" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fe">
-<span class="sig-name descname"><span class="pre">Fe</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fe'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Fe</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fe'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fe" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fl">
-<span class="sig-name descname"><span class="pre">Fl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Fl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fl" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fm">
-<span class="sig-name descname"><span class="pre">Fm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Fm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fm" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fr">
-<span class="sig-name descname"><span class="pre">Fr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Fr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ga">
-<span class="sig-name descname"><span class="pre">Ga</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ga'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ga" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ga</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ga'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ga" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Gd">
-<span class="sig-name descname"><span class="pre">Gd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Gd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Gd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Gd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Gd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Gd" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ge">
-<span class="sig-name descname"><span class="pre">Ge</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ge'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ge</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ge'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ge" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.H">
-<span class="sig-name descname"><span class="pre">H</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'H'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.H" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">H</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'H'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.H" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.He">
-<span class="sig-name descname"><span class="pre">He</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'He'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.He" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">He</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'He'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.He" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Hf">
-<span class="sig-name descname"><span class="pre">Hf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Hf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hf" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Hg">
-<span class="sig-name descname"><span class="pre">Hg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Hg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hg" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ho">
-<span class="sig-name descname"><span class="pre">Ho</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ho'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ho" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ho</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ho'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ho" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Hs">
-<span class="sig-name descname"><span class="pre">Hs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Hs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hs" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.I">
-<span class="sig-name descname"><span class="pre">I</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'I'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.I" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">I</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'I'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.I" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.In">
-<span class="sig-name descname"><span class="pre">In</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'In'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.In" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">In</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'In'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.In" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ir">
-<span class="sig-name descname"><span class="pre">Ir</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ir'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ir" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ir</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ir'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ir" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.K">
-<span class="sig-name descname"><span class="pre">K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'K'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'K'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Kr">
-<span class="sig-name descname"><span class="pre">Kr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Kr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Kr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Kr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Kr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Kr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.La">
-<span class="sig-name descname"><span class="pre">La</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'La'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.La" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">La</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'La'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.La" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Li">
-<span class="sig-name descname"><span class="pre">Li</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Li'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Li" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Li</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Li'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Li" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Lr">
-<span class="sig-name descname"><span class="pre">Lr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Lr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Lu">
-<span class="sig-name descname"><span class="pre">Lu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Lu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lu" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Lv">
-<span class="sig-name descname"><span class="pre">Lv</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lv'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Lv</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lv'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lv" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mc">
-<span class="sig-name descname"><span class="pre">Mc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mc" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Md">
-<span class="sig-name descname"><span class="pre">Md</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Md'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Md" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Md</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Md'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Md" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mg">
-<span class="sig-name descname"><span class="pre">Mg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mg" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mn">
-<span class="sig-name descname"><span class="pre">Mn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mn" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mo">
-<span class="sig-name descname"><span class="pre">Mo</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mo'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mo</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mo'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mo" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mt">
-<span class="sig-name descname"><span class="pre">Mt</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mt'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mt</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mt'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mt" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.N">
-<span class="sig-name descname"><span class="pre">N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'N'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.N" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'N'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.N" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Na">
-<span class="sig-name descname"><span class="pre">Na</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Na'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Na" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Na</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Na'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Na" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Nb">
-<span class="sig-name descname"><span class="pre">Nb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Nb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Nd">
-<span class="sig-name descname"><span class="pre">Nd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Nd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nd" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ne">
-<span class="sig-name descname"><span class="pre">Ne</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ne'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ne" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ne</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ne'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ne" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Nh">
-<span class="sig-name descname"><span class="pre">Nh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Nh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nh" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ni">
-<span class="sig-name descname"><span class="pre">Ni</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ni'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ni" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ni</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ni'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ni" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.No">
-<span class="sig-name descname"><span class="pre">No</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'No'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.No" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">No</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'No'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.No" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Np">
-<span class="sig-name descname"><span class="pre">Np</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Np'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Np" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Np</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Np'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Np" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.O">
-<span class="sig-name descname"><span class="pre">O</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'O'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.O" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">O</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'O'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.O" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Og">
-<span class="sig-name descname"><span class="pre">Og</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Og'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Og" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Og</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Og'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Og" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Os">
-<span class="sig-name descname"><span class="pre">Os</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Os'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Os" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Os</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Os'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Os" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.P">
-<span class="sig-name descname"><span class="pre">P</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'P'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.P" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">P</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'P'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.P" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pa">
-<span class="sig-name descname"><span class="pre">Pa</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pa'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pa" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pa</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pa'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pa" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pb">
-<span class="sig-name descname"><span class="pre">Pb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pd">
-<span class="sig-name descname"><span class="pre">Pd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pd" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pm">
-<span class="sig-name descname"><span class="pre">Pm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pm" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Po">
-<span class="sig-name descname"><span class="pre">Po</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Po'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Po" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Po</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Po'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Po" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pr">
-<span class="sig-name descname"><span class="pre">Pr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pt">
-<span class="sig-name descname"><span class="pre">Pt</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pt'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pt</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pt'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pt" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pu">
-<span class="sig-name descname"><span class="pre">Pu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pu" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ra">
-<span class="sig-name descname"><span class="pre">Ra</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ra'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ra</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ra'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ra" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rb">
-<span class="sig-name descname"><span class="pre">Rb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Re">
-<span class="sig-name descname"><span class="pre">Re</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Re'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Re" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Re</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Re'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Re" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rf">
-<span class="sig-name descname"><span class="pre">Rf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rf" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rg">
-<span class="sig-name descname"><span class="pre">Rg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rg" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rh">
-<span class="sig-name descname"><span class="pre">Rh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rh" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rn">
-<span class="sig-name descname"><span class="pre">Rn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rn" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ru">
-<span class="sig-name descname"><span class="pre">Ru</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ru'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ru" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ru</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ru'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ru" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.S">
-<span class="sig-name descname"><span class="pre">S</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'S'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.S" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">S</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'S'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.S" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sb">
-<span class="sig-name descname"><span class="pre">Sb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sc">
-<span class="sig-name descname"><span class="pre">Sc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sc" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Se">
-<span class="sig-name descname"><span class="pre">Se</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Se'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Se" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Se</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Se'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Se" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sg">
-<span class="sig-name descname"><span class="pre">Sg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sg" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Si">
-<span class="sig-name descname"><span class="pre">Si</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Si'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Si" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Si</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Si'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Si" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sm">
-<span class="sig-name descname"><span class="pre">Sm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sm" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sn">
-<span class="sig-name descname"><span class="pre">Sn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sn" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sr">
-<span class="sig-name descname"><span class="pre">Sr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.T">
-<span class="sig-name descname"><span class="pre">T</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'T'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.T" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">T</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'T'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.T" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ta">
-<span class="sig-name descname"><span class="pre">Ta</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ta'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ta</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ta'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ta" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tb">
-<span class="sig-name descname"><span class="pre">Tb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Tb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tc">
-<span class="sig-name descname"><span class="pre">Tc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Tc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tc" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Te">
-<span class="sig-name descname"><span class="pre">Te</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Te'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Te" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Te</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Te'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Te" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Th">
-<span class="sig-name descname"><span class="pre">Th</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Th'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Th" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Th</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Th'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Th" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ti">
-<span class="sig-name descname"><span class="pre">Ti</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ti'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ti" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ti</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ti'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ti" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tl">
-<span class="sig-name descname"><span class="pre">Tl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Tl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tl" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tm">
-<span class="sig-name descname"><span class="pre">Tm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Tm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tm" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ts">
-<span class="sig-name descname"><span class="pre">Ts</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ts'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ts" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ts</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ts'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ts" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.U">
-<span class="sig-name descname"><span class="pre">U</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'U'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.U" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">U</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'U'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.U" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.V">
-<span class="sig-name descname"><span class="pre">V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'V'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.V" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'V'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.V" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.W">
-<span class="sig-name descname"><span class="pre">W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'W'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.W" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'W'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.W" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Xe">
-<span class="sig-name descname"><span class="pre">Xe</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Xe'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Xe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Xe</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Xe'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Xe" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Y">
-<span class="sig-name descname"><span class="pre">Y</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Y'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Y" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Y</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Y'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Y" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Yb">
-<span class="sig-name descname"><span class="pre">Yb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Yb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Yb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Yb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Yb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Yb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Zn">
-<span class="sig-name descname"><span class="pre">Zn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Zn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Zn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Zn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Zn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Zn" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Zr">
-<span class="sig-name descname"><span class="pre">Zr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Zr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Zr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Zr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Zr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Zr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L61-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L61-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Element class defined without any enum values so it can be subclassed.</p>
 <p>This class is needed to get nested (as|from)_dict to work properly. All emmet classes that had
@@ -7969,7 +7971,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.Z">
-<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.Z" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.Z" title="Link to this definition"></a></dt>
 <dd><p>Atomic number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7980,7 +7982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.symbol" title="Link to this definition"></a></dt>
 <dd><p>Element symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7991,7 +7993,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.long_name">
-<span class="sig-name descname"><span class="pre">long_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.long_name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">long_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.long_name" title="Link to this definition"></a></dt>
 <dd><p>Long name for element. e.g. “Hydrogen”.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8002,7 +8004,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.A">
-<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.A" title="Link to this definition"></a></dt>
 <dd><p>Atomic mass number (number of protons plus neutrons).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8013,7 +8015,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_radius_calculated">
-<span class="sig-name descname"><span class="pre">atomic_radius_calculated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius_calculated" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_radius_calculated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius_calculated" title="Link to this definition"></a></dt>
 <dd><p>Calculated atomic radius for the element. This is the empirical value.
 Data is obtained from <a class="reference external" href="https://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page">https://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page</a>).</p>
 <dl class="field-list simple">
@@ -8025,7 +8027,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.van_der_waals_radius">
-<span class="sig-name descname"><span class="pre">van_der_waals_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.van_der_waals_radius" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">van_der_waals_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.van_der_waals_radius" title="Link to this definition"></a></dt>
 <dd><p>Van der Waals radius for the element. This is the empirical value determined
 from critical reviews of X-ray diffraction, gas kinetic collision cross-section, and other experimental
 data by Bondi and later workers. The uncertainty in these values is on the order of 0.1 Å.
@@ -8040,7 +8042,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.mendeleev_no">
-<span class="sig-name descname"><span class="pre">mendeleev_no</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.mendeleev_no" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mendeleev_no</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.mendeleev_no" title="Link to this definition"></a></dt>
 <dd><p>Mendeleev number from definition given by Pettifor, D. G. (1984). A chemical scale
 for crystal-structure maps. Solid State Communications, 51 (1), 31-34.</p>
 <dl class="field-list simple">
@@ -8052,7 +8054,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.electrical_resistivity">
-<span class="sig-name descname"><span class="pre">electrical_resistivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electrical_resistivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrical_resistivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electrical_resistivity" title="Link to this definition"></a></dt>
 <dd><p>Electrical resistivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8063,7 +8065,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.velocity_of_sound">
-<span class="sig-name descname"><span class="pre">velocity_of_sound</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.velocity_of_sound" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">velocity_of_sound</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.velocity_of_sound" title="Link to this definition"></a></dt>
 <dd><p>Velocity of sound.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8074,7 +8076,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.reflectivity">
-<span class="sig-name descname"><span class="pre">reflectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.reflectivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reflectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.reflectivity" title="Link to this definition"></a></dt>
 <dd><p>Reflectivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8085,7 +8087,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.refractive_index">
-<span class="sig-name descname"><span class="pre">refractive_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.refractive_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">refractive_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.refractive_index" title="Link to this definition"></a></dt>
 <dd><p>Refractive index.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8096,7 +8098,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.poissons_ratio">
-<span class="sig-name descname"><span class="pre">poissons_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.poissons_ratio" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">poissons_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.poissons_ratio" title="Link to this definition"></a></dt>
 <dd><p>Poisson’s ratio.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8107,7 +8109,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.molar_volume">
-<span class="sig-name descname"><span class="pre">molar_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.molar_volume" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">molar_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.molar_volume" title="Link to this definition"></a></dt>
 <dd><p>Molar volume.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8118,7 +8120,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.electronic_structure">
-<span class="sig-name descname"><span class="pre">electronic_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electronic_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electronic_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electronic_structure" title="Link to this definition"></a></dt>
 <dd><p>Electronic structure. e.g. The electronic structure for Fe is represented
 as [Ar].3d6.4s2.</p>
 <dl class="field-list simple">
@@ -8130,7 +8132,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_orbitals">
-<span class="sig-name descname"><span class="pre">atomic_orbitals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_orbitals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals" title="Link to this definition"></a></dt>
 <dd><p>Atomic Orbitals. Energy of the atomic orbitals as a dict. e.g. The orbitals
 energies in Hartree are represented as {‘1s’: -1.0, ‘2s’: -0.1}. Data is obtained from
 <a class="reference external" href="https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations">https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations</a>.
@@ -8144,7 +8146,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV">
-<span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV" title="Link to this definition"></a></dt>
 <dd><p>Atomic Orbitals. Same as <cite>atomic_orbitals</cite> but energies are in eV.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8155,7 +8157,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.thermal_conductivity">
-<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.thermal_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.thermal_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Thermal conductivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8166,7 +8168,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.boiling_point">
-<span class="sig-name descname"><span class="pre">boiling_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.boiling_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">boiling_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.boiling_point" title="Link to this definition"></a></dt>
 <dd><p>Boiling point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8177,7 +8179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.melting_point">
-<span class="sig-name descname"><span class="pre">melting_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.melting_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">melting_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.melting_point" title="Link to this definition"></a></dt>
 <dd><p>Melting point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8188,7 +8190,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.critical_temperature">
-<span class="sig-name descname"><span class="pre">critical_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.critical_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">critical_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.critical_temperature" title="Link to this definition"></a></dt>
 <dd><p>Critical temperature.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8199,7 +8201,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.superconduction_temperature">
-<span class="sig-name descname"><span class="pre">superconduction_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.superconduction_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">superconduction_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.superconduction_temperature" title="Link to this definition"></a></dt>
 <dd><p>Superconduction temperature.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8210,7 +8212,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.liquid_range">
-<span class="sig-name descname"><span class="pre">liquid_range</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.liquid_range" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">liquid_range</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.liquid_range" title="Link to this definition"></a></dt>
 <dd><p>Liquid range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8221,7 +8223,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.bulk_modulus">
-<span class="sig-name descname"><span class="pre">bulk_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.bulk_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bulk_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.bulk_modulus" title="Link to this definition"></a></dt>
 <dd><p>Bulk modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8232,7 +8234,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.youngs_modulus">
-<span class="sig-name descname"><span class="pre">youngs_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.youngs_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">youngs_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.youngs_modulus" title="Link to this definition"></a></dt>
 <dd><p>Young’s modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8243,7 +8245,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.brinell_hardness">
-<span class="sig-name descname"><span class="pre">brinell_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.brinell_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">brinell_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.brinell_hardness" title="Link to this definition"></a></dt>
 <dd><p>Brinell hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8254,7 +8256,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.rigidity_modulus">
-<span class="sig-name descname"><span class="pre">rigidity_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.rigidity_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rigidity_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.rigidity_modulus" title="Link to this definition"></a></dt>
 <dd><p>Rigidity modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8265,7 +8267,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.mineral_hardness">
-<span class="sig-name descname"><span class="pre">mineral_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.mineral_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mineral_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.mineral_hardness" title="Link to this definition"></a></dt>
 <dd><p>Mineral hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8276,7 +8278,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.vickers_hardness">
-<span class="sig-name descname"><span class="pre">vickers_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.vickers_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vickers_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.vickers_hardness" title="Link to this definition"></a></dt>
 <dd><p>Vicker’s hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8287,7 +8289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.density_of_solid">
-<span class="sig-name descname"><span class="pre">density_of_solid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.density_of_solid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">density_of_solid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.density_of_solid" title="Link to this definition"></a></dt>
 <dd><p>Density of solid phase.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8298,7 +8300,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.coefficient_of_linear_thermal_expansion">
-<span class="sig-name descname"><span class="pre">coefficient_of_linear_thermal_expansion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.coefficient_of_linear_thermal_expansion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coefficient_of_linear_thermal_expansion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.coefficient_of_linear_thermal_expansion" title="Link to this definition"></a></dt>
 <dd><p>Coefficient of linear thermal expansion.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8309,7 +8311,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ground_level">
-<span class="sig-name descname"><span class="pre">ground_level</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ground_level" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ground_level</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ground_level" title="Link to this definition"></a></dt>
 <dd><p>Ground level for element.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8320,7 +8322,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ionization_energies">
-<span class="sig-name descname"><span class="pre">ionization_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionization_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ionization_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionization_energies" title="Link to this definition"></a></dt>
 <dd><p>List of ionization energies. First value is the first
 ionization energy, second is the second ionization energy, etc. Note that this is zero-based indexing!
 So Element.ionization_energies[0] refer to the 1st ionization energy. Values are from the NIST Atomic
@@ -8334,34 +8336,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.X">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">X</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.X" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">X</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.X" title="Link to this definition"></a></dt>
 <dd><p>Pauling electronegativity of element. Note that if an element does not
 have an Pauling electronegativity, a NaN float is returned.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'element'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'&#64;module'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'&#64;class'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L836-L842"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'element'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'&#64;module'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'&#64;class'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L836-L842"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Serialize to MSONable dict representation e.g. to write to disk as JSON.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_mass">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: The atomic mass of the element in amu.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_mass_number">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_mass_number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass_number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_mass_number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass_number" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: The atomic mass of the element in amu.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id4">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd><p>The LDA energies in eV for neutral atoms, by orbital.</p>
 <p>This property contains the same info as <cite>self.atomic_orbitals</cite>,
 but uses eV for units, per matsci issue <a class="reference external" href="https://matsci.org/t/unit-of-atomic-orbitals-energy/54325">https://matsci.org/t/unit-of-atomic-orbitals-energy/54325</a>
@@ -8371,7 +8373,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float | None: The atomic radius of the element in Ångstroms. Can be None for
 some elements like noble gases.</p>
@@ -8379,7 +8381,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.average_anionic_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_anionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_anionic_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_anionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_anionic_radius" title="Link to this definition"></a></dt>
 <dd><p>Average anionic radius for element (with units). The average is
 taken over all negative oxidation states of the element for which
 data is present.</p>
@@ -8387,7 +8389,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.average_cationic_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_cationic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_cationic_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_cationic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_cationic_radius" title="Link to this definition"></a></dt>
 <dd><p>Average cationic radius for element (with units). The average is
 taken over all positive oxidation states of the element for which
 data is present.</p>
@@ -8395,38 +8397,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.average_ionic_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_ionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_ionic_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_ionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_ionic_radius" title="Link to this definition"></a></dt>
 <dd><p>Average ionic radius for element (with units). The average is taken
 over all oxidation states of the element for which data is present.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.block">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">block</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.block" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">block</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.block" title="Link to this definition"></a></dt>
 <dd><p>The block character “s, p, d, f”.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.common_oxidation_states">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">common_oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.common_oxidation_states" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">common_oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.common_oxidation_states" title="Link to this definition"></a></dt>
 <dd><p>Tuple of common oxidation states.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.data">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.data" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.data" title="Link to this definition"></a></dt>
 <dd><p>Dict of data for element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.electron_affinity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electron_affinity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electron_affinity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electron_affinity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electron_affinity" title="Link to this definition"></a></dt>
 <dd><p>The amount of energy released when an electron is attached to a neutral atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id5">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd><p>Electronic structure as string, with only valence electrons. The
 electrons are listed in order of increasing prinicpal quantum number</p>
 <blockquote>
@@ -8443,7 +8445,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_Z">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Z</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">Z</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">A</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L576-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_Z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Z</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">Z</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">A</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L576-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_Z" title="Link to this definition"></a></dt>
 <dd><p>Get an element from an atomic number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8460,13 +8462,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_dict">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L844-L847"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L844-L847"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Deserialize from MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_name">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L594-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L594-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_name" title="Link to this definition"></a></dt>
 <dd><p>Get an element from its long name.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8480,7 +8482,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_row_and_group">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_row_and_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">row</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L614-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_row_and_group" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_row_and_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">row</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L614-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_row_and_group" title="Link to this definition"></a></dt>
 <dd><p>Get an element from a row and group number.</p>
 <p>Important Note: For lanthanoids and actinoids, the row number must
 be 8 and 9, respectively, and the group number must be
@@ -8507,7 +8509,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.full_electronic_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">full_electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.full_electronic_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">full_electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.full_electronic_structure" title="Link to this definition"></a></dt>
 <dd><p>Full electronic structure as list of tuples, in order of increasing
 energy level (according to the Madelung rule). Therefore, the final
 element in the list gives the electronic structure of the valence shell.</p>
@@ -8523,133 +8525,133 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ground_state_term_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ground_state_term_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol" title="Link to this definition"></a></dt>
 <dd><p>Ground state term symbol.
 Selected based on Hund’s Rule.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.group">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">group</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.group" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">group</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.group" title="Link to this definition"></a></dt>
 <dd><p>The periodic table group of the element.
 Note: For lanthanoids and actinoids, the group is always 3.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icsd_oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icsd_oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states" title="Link to this definition"></a></dt>
 <dd><p>Tuple of all oxidation states with at least 10 instances in
 ICSD database AND at least 1% of entries for that element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ionic_radii">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionic_radii</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionic_radii" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionic_radii</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionic_radii" title="Link to this definition"></a></dt>
 <dd><p>All ionic radii of the element as a dict of
 {oxidation state: ionic radii}. Radii are given in angstrom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ionization_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionization_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionization_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionization_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionization_energy" title="Link to this definition"></a></dt>
 <dd><p>First ionization energy of element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_actinoid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_actinoid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_actinoid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_actinoid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_actinoid" title="Link to this definition"></a></dt>
 <dd><p>True if element is a actinoid.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_alkali">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_alkali</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_alkali" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_alkali</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_alkali" title="Link to this definition"></a></dt>
 <dd><p>True if element is an alkali metal.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_alkaline">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_alkaline</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_alkaline" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_alkaline</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_alkaline" title="Link to this definition"></a></dt>
 <dd><p>True if element is an alkaline earth metal (group II).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_chalcogen">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_chalcogen</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_chalcogen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_chalcogen</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_chalcogen" title="Link to this definition"></a></dt>
 <dd><p>True if element is a chalcogen.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_halogen">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_halogen</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_halogen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_halogen</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_halogen" title="Link to this definition"></a></dt>
 <dd><p>True if element is a halogen.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_lanthanoid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_lanthanoid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_lanthanoid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_lanthanoid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_lanthanoid" title="Link to this definition"></a></dt>
 <dd><p>True if element is a lanthanoid.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_metal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_metal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_metal" title="Link to this definition"></a></dt>
 <dd><p>True if is a metal.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_metalloid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metalloid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_metalloid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metalloid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_metalloid" title="Link to this definition"></a></dt>
 <dd><p>True if element is a metalloid.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_noble_gas">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_noble_gas</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_noble_gas" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_noble_gas</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_noble_gas" title="Link to this definition"></a></dt>
 <dd><p>True if element is noble gas.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_post_transition_metal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_post_transition_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_post_transition_metal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_post_transition_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_post_transition_metal" title="Link to this definition"></a></dt>
 <dd><p>True if element is a post-transition or poor metal.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_quadrupolar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_quadrupolar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_quadrupolar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_quadrupolar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_quadrupolar" title="Link to this definition"></a></dt>
 <dd><p>Check if this element can be quadrupolar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_radioactive">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_radioactive</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_radioactive" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_radioactive</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_radioactive" title="Link to this definition"></a></dt>
 <dd><p>True if element is radioactive.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_rare_earth">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_rare_earth</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_rare_earth" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_rare_earth</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_rare_earth" title="Link to this definition"></a></dt>
 <dd><p>True if element is a rare earth element, including Lanthanides (La)
 series, Actinides (Ac) series, Scandium (Sc) and Yttrium (Y).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_rare_earth_metal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_rare_earth_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_rare_earth_metal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_rare_earth_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_rare_earth_metal" title="Link to this definition"></a></dt>
 <dd><p>True if element is a rare earth metal, Lanthanides (La) series and Actinides (Ac) series.</p>
 <p>This property is Deprecated, and scheduled for removal after 2025-01-01.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_transition_metal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_transition_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_transition_metal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_transition_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_transition_metal" title="Link to this definition"></a></dt>
 <dd><p>True if element is a transition metal.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_valid_symbol">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_valid_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L651-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_valid_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_valid_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L651-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_valid_symbol" title="Link to this definition"></a></dt>
 <dd><p>Check if symbol (e.g., “H”) is a valid element symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8666,7 +8668,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.iupac_ordering">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">iupac_ordering</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.iupac_ordering" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">iupac_ordering</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.iupac_ordering" title="Link to this definition"></a></dt>
 <dd><p>Ordering according to Table VI of “Nomenclature of Inorganic Chemistry
 (IUPAC Recommendations 2005)”. This ordering effectively follows the
 groups and rows of the periodic table, except the Lanthanides, Actinides
@@ -8675,44 +8677,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.max_oxidation_state">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_oxidation_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.max_oxidation_state" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_oxidation_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.max_oxidation_state" title="Link to this definition"></a></dt>
 <dd><p>Maximum oxidation state for element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.min_oxidation_state">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">min_oxidation_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.min_oxidation_state" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">min_oxidation_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.min_oxidation_state" title="Link to this definition"></a></dt>
 <dd><p>Minimum oxidation state for element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.n_electrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.n_electrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.n_electrons" title="Link to this definition"></a></dt>
 <dd><p>Total number of electrons in the Element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmr_quadrupole_moment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmr_quadrupole_moment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment" title="Link to this definition"></a></dt>
 <dd><p>A dictionary the nuclear electric quadrupole moment in units of
 e*millibarns for various isotopes.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.number">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.number" title="Link to this definition"></a></dt>
 <dd><p>Alternative attribute for atomic number Z.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.oxidation_states">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.oxidation_states" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.oxidation_states" title="Link to this definition"></a></dt>
 <dd><p>Tuple of all known oxidation states.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.print_periodic_table">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">print_periodic_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L849-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.print_periodic_table" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">print_periodic_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L849-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.print_periodic_table" title="Link to this definition"></a></dt>
 <dd><p>A pretty ASCII printer for the periodic table, based on some
 filter_function.</p>
 <dl class="field-list simple">
@@ -8727,7 +8729,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.row">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">row</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.row" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">row</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.row" title="Link to this definition"></a></dt>
 <dd><p>The periodic table row of the element.
 Note: For lanthanoids and actinoids, the row is always 6 or 7,
 respectively.</p>
@@ -8735,14 +8737,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.term_symbols">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">term_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.term_symbols" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">term_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.term_symbols" title="Link to this definition"></a></dt>
 <dd><p>All possible Russell-Saunders term symbol of the Element.
 eg. L = 1, n_e = 2 (s2) returns [[‘1D2’], [‘3P0’, ‘3P1’, ‘3P2’], [‘1S0’]].</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.valence">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.nan</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.valence" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.nan</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.valence" title="Link to this definition"></a></dt>
 <dd><p>Valence subshell angular moment (L) and number of valence e- (v_e),
 obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d,
 and f orbitals, respectively.</p>
@@ -8752,104 +8754,104 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1673-L1694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1673-L1694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum for element types.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.actinoid">
-<span class="sig-name descname"><span class="pre">actinoid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'actinoid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.actinoid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">actinoid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'actinoid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.actinoid" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.alkali">
-<span class="sig-name descname"><span class="pre">alkali</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'alkali'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.alkali" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alkali</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'alkali'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.alkali" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.alkaline">
-<span class="sig-name descname"><span class="pre">alkaline</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'alkaline'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.alkaline" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alkaline</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'alkaline'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.alkaline" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.chalcogen">
-<span class="sig-name descname"><span class="pre">chalcogen</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'chalcogen'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.chalcogen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chalcogen</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'chalcogen'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.chalcogen" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.d_block">
-<span class="sig-name descname"><span class="pre">d_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'d-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.d_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">d_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'d-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.d_block" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.f_block">
-<span class="sig-name descname"><span class="pre">f_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'f-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.f_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'f-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.f_block" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.halogen">
-<span class="sig-name descname"><span class="pre">halogen</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'halogen'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.halogen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">halogen</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'halogen'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.halogen" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.lanthanoid">
-<span class="sig-name descname"><span class="pre">lanthanoid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'lanthanoid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.lanthanoid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lanthanoid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'lanthanoid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.lanthanoid" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.metal">
-<span class="sig-name descname"><span class="pre">metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.metalloid">
-<span class="sig-name descname"><span class="pre">metalloid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'metalloid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.metalloid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">metalloid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'metalloid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.metalloid" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.noble_gas">
-<span class="sig-name descname"><span class="pre">noble_gas</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'noble_gas'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.noble_gas" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">noble_gas</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'noble_gas'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.noble_gas" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.p_block">
-<span class="sig-name descname"><span class="pre">p_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'p-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.p_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">p_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'p-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.p_block" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.post_transition_metal">
-<span class="sig-name descname"><span class="pre">post_transition_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'post_transition_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.post_transition_metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">post_transition_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'post_transition_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.post_transition_metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.quadrupolar">
-<span class="sig-name descname"><span class="pre">quadrupolar</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'quadrupolar'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.quadrupolar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">quadrupolar</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'quadrupolar'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.quadrupolar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.radioactive">
-<span class="sig-name descname"><span class="pre">radioactive</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'radioactive'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.radioactive" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">radioactive</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'radioactive'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.radioactive" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.rare_earth_metal">
-<span class="sig-name descname"><span class="pre">rare_earth_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'rare_earth_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.rare_earth_metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rare_earth_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'rare_earth_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.rare_earth_metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.s_block">
-<span class="sig-name descname"><span class="pre">s_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'s-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.s_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">s_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'s-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.s_block" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.transition_metal">
-<span class="sig-name descname"><span class="pre">transition_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'transition_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.transition_metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transition_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'transition_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.transition_metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Specie">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Specie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1595-L1599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Specie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Specie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1595-L1599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Specie" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><code class="xref py py-class docutils literal notranslate"><span class="pre">Species</span></code></a></p>
 <p>This maps the historical grammatically inaccurate Specie to Species
 to maintain backwards compatibility.</p>
@@ -8871,7 +8873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1003-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1003-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
 <p>An extension of Element with optional oxidation state and spin. Properties associated
 with Species should be “idealized” values, not calculated values. For example,
@@ -8894,18 +8896,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.STRING_MODE">
-<span class="sig-name descname"><span class="pre">STRING_MODE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SUPERSCRIPT'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.STRING_MODE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRING_MODE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SUPERSCRIPT'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.STRING_MODE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1400-L1408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1400-L1408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-able dictionary representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.electronic_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.electronic_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.electronic_structure" title="Link to this definition"></a></dt>
 <dd><p>Electronic structure as string, with only valence electrons. The
 electrons are listed in order of increasing prinicpal quantum number</p>
 <blockquote>
@@ -8922,13 +8924,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.element" title="Link to this definition"></a></dt>
 <dd><p>Underlying element object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1410-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1410-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -8941,7 +8943,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1233-L1274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1233-L1274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_str" title="Link to this definition"></a></dt>
 <dd><p>Get a Species from a string representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8959,7 +8961,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.full_electronic_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">full_electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.full_electronic_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">full_electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.full_electronic_structure" title="Link to this definition"></a></dt>
 <dd><p>Full electronic structure as list of tuples, in order of increasing
 energy level (according to the Madelung rule). Therefore, the final
 element in the list gives the electronic structure of the valence shell.</p>
@@ -8975,7 +8977,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_crystal_field_spin">
-<span class="sig-name descname"><span class="pre">get_crystal_field_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'oct'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'high'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1343-L1398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_crystal_field_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_crystal_field_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'oct'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'high'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1343-L1398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_crystal_field_spin" title="Link to this definition"></a></dt>
 <dd><p>Calculate the crystal field spin based on coordination and spin
 configuration. Only works for transition metal species.</p>
 <dl class="field-list simple">
@@ -9002,7 +9004,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment">
-<span class="sig-name descname"><span class="pre">get_nmr_quadrupole_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isotope</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1286-L1305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nmr_quadrupole_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isotope</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1286-L1305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment" title="Link to this definition"></a></dt>
 <dd><p>Get the nuclear electric quadrupole moment in units of e * millibarns.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9014,7 +9016,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_shannon_radius">
-<span class="sig-name descname"><span class="pre">get_shannon_radius</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Low</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'High</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ionic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'crystal'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ionic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1307-L1341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_shannon_radius" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_shannon_radius</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Low</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'High</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ionic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'crystal'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ionic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1307-L1341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_shannon_radius" title="Link to this definition"></a></dt>
 <dd><p>Get the local environment specific ionic radius for species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9037,37 +9039,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.ionic_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.ionic_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.ionic_radius" title="Link to this definition"></a></dt>
 <dd><p>Ionic radius of specie. Returns None if data is not present.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.n_electrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.n_electrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.n_electrons" title="Link to this definition"></a></dt>
 <dd><p>Total number of electrons in the Species.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.oxi_state">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxi_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.oxi_state" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxi_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.oxi_state" title="Link to this definition"></a></dt>
 <dd><p>Oxidation state of Species.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.spin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.spin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.spin" title="Link to this definition"></a></dt>
 <dd><p>Spin of Species.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1276-L1284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py#L1276-L1284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><p>String without properties.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.valence">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.nan</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.valence" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.nan</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.valence" title="Link to this definition"></a></dt>
 <dd><p>Valence subshell angular moment (L) and number of valence e- (v_e),
 obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d,
 and f orbitals, respectively.</p>
@@ -9077,7 +9079,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.get_el_sp">
-<span class="sig-name descname"><span class="pre">get_el_sp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.get_el_sp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_el_sp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.get_el_sp" title="Link to this definition"></a></dt>
 <dt class="sig sig-object py">
 <span class="sig-name descname"><span class="pre">get_el_sp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a></span></span></dt>
 <dd><p>Utility function to get an Element, Species or DummySpecies from any input.</p>
@@ -9114,7 +9116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines classes representing non-periodic and periodic sites.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicSite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_checks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L288-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicSite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_checks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L288-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><code class="xref py py-class docutils literal notranslate"><span class="pre">Site</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Extension of generic Site object to periodic systems.
 PeriodicSite includes a lattice system.</p>
@@ -9154,13 +9156,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.a">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.a" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.a" title="Link to this definition"></a></dt>
 <dd><p>Fractional a coordinate.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L586-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L586-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of PeriodicSite.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9172,25 +9174,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.b">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.b" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.b" title="Link to this definition"></a></dt>
 <dd><p>Fractional b coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.c">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.c" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.c" title="Link to this definition"></a></dt>
 <dd><p>Fractional c coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.coords" title="Link to this definition"></a></dt>
 <dd><p>Cartesian coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.distance">
-<span class="sig-name descname"><span class="pre">distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L567-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L567-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between two sites assuming periodic boundary conditions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9213,7 +9215,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.distance_and_image">
-<span class="sig-name descname"><span class="pre">distance_and_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L542-L565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance_and_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance_and_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L542-L565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance_and_image" title="Link to this definition"></a></dt>
 <dd><p>Get distance and instance between two sites assuming periodic boundary
 conditions. If the index jimage of two sites atom j is not specified it
 selects the j image nearest to the i atom and returns the distance and
@@ -9245,7 +9247,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.distance_and_image_from_frac_coords">
-<span class="sig-name descname"><span class="pre">distance_and_image_from_frac_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcoords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L516-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance_and_image_from_frac_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance_and_image_from_frac_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcoords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L516-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance_and_image_from_frac_coords" title="Link to this definition"></a></dt>
 <dd><p>Get distance between site and a fractional coordinate assuming
 periodic boundary conditions. If the index jimage of two sites atom j
 is not specified it selects the j image nearest to the i atom and
@@ -9278,13 +9280,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.frac_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.frac_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.frac_coords" title="Link to this definition"></a></dt>
 <dd><p>Fractional coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L616-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L616-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create PeriodicSite from dict representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9303,7 +9305,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.is_periodic_image">
-<span class="sig-name descname"><span class="pre">is_periodic_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L491-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.is_periodic_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_periodic_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L491-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.is_periodic_image" title="Link to this definition"></a></dt>
 <dd><p>Check if sites are periodic images of each other.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9325,31 +9327,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.lattice" title="Link to this definition"></a></dt>
 <dd><p>Lattice associated with PeriodicSite.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.to_unit_cell">
-<span class="sig-name descname"><span class="pre">to_unit_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L477-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.to_unit_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_unit_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L477-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.to_unit_cell" title="Link to this definition"></a></dt>
 <dd><p>Move frac coords to within the unit cell.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.x">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.x" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.x" title="Link to this definition"></a></dt>
 <dd><p>Cartesian x coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.y">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.y" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.y" title="Link to this definition"></a></dt>
 <dd><p>Cartesian y coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.z">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.z" title="Link to this definition"></a></dt>
 <dd><p>Cartesian z coordinate.</p>
 </dd></dl>
 
@@ -9357,7 +9359,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_checks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L27-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_checks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L27-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Hashable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A generalized <em>non-periodic</em> site. This is essentially a composition
 at a point in space, with some optional properties associated with it. A
@@ -9393,13 +9395,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L244-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L244-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation for Site.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.distance">
-<span class="sig-name descname"><span class="pre">distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L192-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L192-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between two sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9416,7 +9418,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.distance_from_point">
-<span class="sig-name descname"><span class="pre">distance_from_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L203-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.distance_from_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance_from_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L203-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.distance_from_point" title="Link to this definition"></a></dt>
 <dd><p>Get distance between the site and a point in space.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9433,31 +9435,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py#L268-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py#L268-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create Site from dict representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.is_ordered">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_ordered</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.is_ordered" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_ordered</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.is_ordered" title="Link to this definition"></a></dt>
 <dd><p>True if site is an ordered site, i.e., with a single species with
 occupancy 1.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.label">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.label" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.label" title="Link to this definition"></a></dt>
 <dd><p>Site label.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.position_atol">
-<span class="sig-name descname"><span class="pre">position_atol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.position_atol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">position_atol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.position_atol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.specie">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.specie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.specie" title="Link to this definition"></a></dt>
 <dd><p>The Species/Element at the site. Only works for ordered sites. Otherwise
 an AttributeError is raised. Use this property sparingly. Robust
 design should make use of the property species instead. Note that the
@@ -9472,31 +9474,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.species">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.species" title="Link to this definition"></a></dt>
 <dd><p>The species on the site as a composition, e.g. Fe0.5Mn0.5.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.species_string">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species_string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.species_string" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species_string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.species_string" title="Link to this definition"></a></dt>
 <dd><p>String representation of species on the site.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.x">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.x" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.x" title="Link to this definition"></a></dt>
 <dd><p>Cartesian x coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.y">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.y" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.y" title="Link to this definition"></a></dt>
 <dd><p>Cartesian y coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.z">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.z" title="Link to this definition"></a></dt>
 <dd><p>Cartesian z coordinate.</p>
 </dd></dl>
 
@@ -9509,7 +9511,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 x y value pairs.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/spectrum.py#L38-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/spectrum.py#L38-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Base class for any type of XAS, essentially just x, y values. Examples
 include XRD patterns, XANES, EXAFS, NMR, DOS, etc.</p>
@@ -9534,17 +9536,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'x'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'x'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'y'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'y'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/spectrum.py#L231-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/spectrum.py#L231-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.copy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Copy of Spectrum object.</p>
@@ -9554,7 +9556,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.get_interpolated_value">
-<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/spectrum.py#L218-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.get_interpolated_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/spectrum.py#L218-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.get_interpolated_value" title="Link to this definition"></a></dt>
 <dd><p>Get an interpolated y value for a particular x value.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9568,7 +9570,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'max'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'max'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/spectrum.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'max'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'max'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/spectrum.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize the spectrum with respect to the sum of intensity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9584,7 +9586,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.smear">
-<span class="sig-name descname"><span class="pre">smear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gaussian'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lorentzian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Callable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gaussian'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/spectrum.py#L183-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.smear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gaussian'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lorentzian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Callable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gaussian'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/spectrum.py#L183-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.smear" title="Link to this definition"></a></dt>
 <dd><p>Apply Gaussian/Lorentzian smearing to spectrum y value.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9601,7 +9603,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.lorentzian">
-<span class="sig-name descname"><span class="pre">lorentzian</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/spectrum.py#L24-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.lorentzian" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lorentzian</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/spectrum.py#L24-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.lorentzian" title="Link to this definition"></a></dt>
 <dd><p>The Lorentzian smearing function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9625,7 +9627,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 IMolecule and IStructure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IMolecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3339-L4034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IMolecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3339-L4034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">SiteCollection</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic immutable Molecule object without periodicity. Essentially a
 sequence of sites. IMolecule is made to be immutable so that they can
@@ -9667,13 +9669,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3645-L3660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3645-L3660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of Molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.break_bond">
-<span class="sig-name descname"><span class="pre">break_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ind2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3549-L3585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.break_bond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">break_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ind2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3549-L3585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.break_bond" title="Link to this definition"></a></dt>
 <dd><p>Get two molecules based on breaking the bond between atoms
 at index ind1 and ind2.</p>
 <dl class="field-list simple">
@@ -9697,19 +9699,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.center_of_mass">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">center_of_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.center_of_mass" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">center_of_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.center_of_mass" title="Link to this definition"></a></dt>
 <dd><p>Center of mass of molecule.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.charge" title="Link to this definition"></a></dt>
 <dd><p>Charge of molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3491-L3497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3491-L3497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.copy" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get a copy of the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9720,7 +9722,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3662-L3681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3662-L3681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstitute a Molecule object from a dict representation created using as_dict().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9734,7 +9736,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3997-L4034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3997-L4034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a molecule from a file. Supported formats include xyz,
 gaussian input (gjf|g03|g09|com|inp), Gaussian output (.out|and
 pymatgen’s JSON-serialized molecules. Using openbabel,
@@ -9752,7 +9754,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_sites">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3499-L3547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3499-L3547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a Molecule from a list of sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9781,7 +9783,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'xyz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gjf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g03'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g09'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'com'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'inp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3947-L3995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'xyz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gjf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g03'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g09'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'com'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'inp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3947-L3995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads the molecule from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9802,7 +9804,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_boxed_structure">
-<span class="sig-name descname"><span class="pre">get_boxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">images</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_cross</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3751-L3871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_boxed_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_boxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">images</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_cross</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3751-L3871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_boxed_structure" title="Link to this definition"></a></dt>
 <dd><p>Create a Structure from a Molecule by putting the Molecule in the
 center of a orthorhombic box. Useful for creating Structure for
 calculating molecules using periodic codes.</p>
@@ -9839,7 +9841,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_centered_molecule">
-<span class="sig-name descname"><span class="pre">get_centered_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3873-L3890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_centered_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_centered_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3873-L3890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_centered_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get a Molecule centered at the center of mass.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9850,7 +9852,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_covalent_bonds">
-<span class="sig-name descname"><span class="pre">get_covalent_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond" title="pymatgen.core.bonds.CovalentBond"><span class="pre">CovalentBond</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3587-L3601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_covalent_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_covalent_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond" title="pymatgen.core.bonds.CovalentBond"><span class="pre">CovalentBond</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3587-L3601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_covalent_bonds" title="Link to this definition"></a></dt>
 <dd><p>Determine the covalent bonds in a molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9865,7 +9867,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_distance">
-<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3683-L3693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3683-L3693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between site i and j.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9882,7 +9884,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_neighbors">
-<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3721-L3733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3721-L3733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
 site itself.</p>
 <dl class="field-list simple">
@@ -9900,7 +9902,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_neighbors_in_shell">
-<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3735-L3749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors_in_shell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3735-L3749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors_in_shell" title="Link to this definition"></a></dt>
 <dd><p>Get all sites in a shell centered on origin (coords) between radii
 r-dr and r+dr.</p>
 <dl class="field-list simple">
@@ -9919,7 +9921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_sites_in_sphere">
-<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3695-L3719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_sites_in_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3695-L3719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_sites_in_sphere" title="Link to this definition"></a></dt>
 <dd><p>Find all sites within a sphere from a point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9936,25 +9938,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_zmatrix">
-<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3603-L3643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_zmatrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3603-L3643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_zmatrix" title="Link to this definition"></a></dt>
 <dd><p>Get a z-matrix representation of the molecule.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.nelectrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.nelectrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.nelectrons" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons in the molecule.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.spin_multiplicity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_multiplicity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.spin_multiplicity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_multiplicity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.spin_multiplicity" title="Link to this definition"></a></dt>
 <dd><p>Spin multiplicity of molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3892-L3945"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3892-L3945"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.to" title="Link to this definition"></a></dt>
 <dd><p>Outputs the molecule to a file or string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9986,7 +9988,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1008-L3336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1008-L3336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">SiteCollection</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic immutable Structure object with periodicity. Essentially a sequence
 of PeriodicSites having a common lattice. IStructure is made to be
@@ -10042,13 +10044,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.CellType">
-<span class="sig-name descname"><span class="pre">CellType</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.CellType" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CellType</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.CellType" title="Link to this definition"></a></dt>
 <dd><p>alias of <code class="xref py py-obj docutils literal notranslate"><span class="pre">Literal</span></code>[‘primitive’, ‘conventional’]</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.as_dataframe">
-<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2862-L2886"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2862-L2886"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Create a Pandas DataFrame of the sites.
 Structure-level attributes are stored in DataFrame.attrs.</p>
 <p class="rubric">Example</p>
@@ -10059,7 +10061,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2812-L2860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2812-L2860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dict representation of Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10086,13 +10088,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.charge" title="Link to this definition"></a></dt>
 <dd><p>Overall charge of the structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sanitize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2339-L2399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sanitize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2339-L2399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.copy" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get a copy of the structure, with options to add
 site properties.</p>
 <dl class="field-list simple">
@@ -10121,26 +10123,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.density">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.density" title="Link to this definition"></a></dt>
 <dd><p>The density in units of g/cm^3.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.distance_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.distance_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.distance_matrix" title="Link to this definition"></a></dt>
 <dd><p>The distance matrix between all sites in the structure. For
 periodic structures, this should return the nearest image distance.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.frac_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.frac_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.frac_coords" title="Link to this definition"></a></dt>
 <dd><p>Fractional coordinates as a Nx3 numpy array.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2888-L2912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2888-L2912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstitute a Structure from a dict representation of Structure
 created using as_dict().</p>
 <dl class="field-list simple">
@@ -10158,7 +10160,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3139-L3287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3139-L3287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a structure from a file. For example, anything ending in
 a “cif” is assumed to be a Crystallographic Information Format file.
 Supported formats include CIF, POSCAR/CONTCAR, CHGCAR, LOCPOT,
@@ -10183,7 +10185,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_id">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">id_</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Materials</span> <span class="pre">Project'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'COD'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Materials</span> <span class="pre">Project'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3029-L3049"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_id" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">id_</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Materials</span> <span class="pre">Project'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'COD'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Materials</span> <span class="pre">Project'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3029-L3049"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_id" title="Link to this definition"></a></dt>
 <dd><p>Load a structure file based on an id, usually from an online source.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10198,7 +10200,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_magnetic_spacegroup">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_magnetic_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="pymatgen.symmetry.maggroups.MagneticSpaceGroup"><span class="pre">MagneticSpaceGroup</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1377-L1485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_magnetic_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="pymatgen.symmetry.maggroups.MagneticSpaceGroup"><span class="pre">MagneticSpaceGroup</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1377-L1485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a structure using a magnetic spacegroup. Note that only
 symmetrically distinct species, coords and magmoms should be provided.]
 All equivalent sites are generated from the spacegroup operations.</p>
@@ -10257,7 +10259,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_sites">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1219-L1275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1219-L1275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a IStructure from a list of sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10288,7 +10290,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_spacegroup">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1277-L1375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_spacegroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1277-L1375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a structure using a spacegroup. Note that only symmetrically
 distinct species and coords should be provided. All equivalent sites
 are generated from the spacegroup operations.</p>
@@ -10339,7 +10341,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3051-L3137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3051-L3137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read a structure from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10365,7 +10367,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors">
-<span class="sig-name descname"><span class="pre">get_all_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2017-L2105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2017-L2105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
 Use this method if you are planning on looping over all sites in the
 crystal. If you only want neighbors for a particular site, use the
@@ -10414,7 +10416,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors_old">
-<span class="sig-name descname"><span class="pre">get_all_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L2183-L2264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L2183-L2264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_old" title="Link to this definition"></a></dt>
 <dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
 Use this method if you are planning on looping over all sites in the
 crystal. If you only want neighbors for a particular site, use the
@@ -10452,7 +10454,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors_py">
-<span class="sig-name descname"><span class="pre">get_all_neighbors_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2107-L2181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_py" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2107-L2181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_py" title="Link to this definition"></a></dt>
 <dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
 Use this method if you are planning on looping over all sites in the
 crystal. If you only want neighbors for a particular site, use the
@@ -10497,7 +10499,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_distance">
-<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1618-L1636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1618-L1636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between site i and j assuming periodic boundary
 conditions. If the index jimage of two sites atom j is not specified it
 selects the jimage nearest to the i atom and returns the distance and
@@ -10521,7 +10523,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes">
-<span class="sig-name descname"><span class="pre">get_miller_index_from_site_indexes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_ids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2523-L2552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_miller_index_from_site_indexes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_ids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2523-L2552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes" title="Link to this definition"></a></dt>
 <dd><p>Get the Miller index of a plane from a set of sites indexes.</p>
 <p>A minimum of 3 sites are required. If more than 3 sites are given
 the best plane that minimises the distance to all points will be
@@ -10549,7 +10551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbor_list">
-<span class="sig-name descname"><span class="pre">get_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1779-L1844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbor_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1779-L1844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbor_list" title="Link to this definition"></a></dt>
 <dd><p>Get neighbor lists using numpy array representations without constructing
 Neighbor objects. If the cython extension is installed, this method will
 be orders of magnitude faster than <cite>get_all_neighbors_old</cite> and 2-3x faster
@@ -10587,7 +10589,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors">
-<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1686-L1707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1686-L1707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
 site itself.</p>
 <dl class="field-list simple">
@@ -10609,7 +10611,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors_in_shell">
-<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2266-L2292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_in_shell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2266-L2292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_in_shell" title="Link to this definition"></a></dt>
 <dd><p>Get all sites in a shell centered on origin (coords) between radii
 r-dr and r+dr.</p>
 <dl class="field-list simple">
@@ -10633,7 +10635,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors_old">
-<span class="sig-name descname"><span class="pre">get_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1709-L1726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1709-L1726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_old" title="Link to this definition"></a></dt>
 <dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
 site itself.</p>
 <dl class="field-list simple">
@@ -10655,7 +10657,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_orderings">
-<span class="sig-name descname"><span class="pre">get_orderings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sqs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'enum'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2764-L2810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_orderings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orderings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sqs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'enum'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2764-L2810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_orderings" title="Link to this definition"></a></dt>
 <dd><p>Get list of orderings for a disordered structure. If structure
 does not contain disorder, the default structure is returned.</p>
 <dl class="field-list simple">
@@ -10681,7 +10683,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_primitive_structure">
-<span class="sig-name descname"><span class="pre">get_primitive_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_site_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_latt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2554-L2762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_primitive_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_primitive_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_site_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_latt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2554-L2762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_primitive_structure" title="Link to this definition"></a></dt>
 <dd><p>Find a smaller unit cell than the input. Sometimes it doesn’t
 find the smallest possible one, so this method is recursively called
 until it is unable to find a smaller cell.</p>
@@ -10710,7 +10712,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_reduced_structure">
-<span class="sig-name descname"><span class="pre">get_reduced_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'niggli'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2309-L2337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_reduced_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reduced_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'niggli'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2309-L2337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_reduced_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a reduced structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10728,7 +10730,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_sites_in_sphere">
-<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1638-L1684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sites_in_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1638-L1684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sites_in_sphere" title="Link to this definition"></a></dt>
 <dd><p>Find all sites within a sphere from the point, including a site (if any)
 sitting on the point itself. This includes sites in other periodic images.</p>
 <p>Algorithm:</p>
@@ -10761,7 +10763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_sorted_structure">
-<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2294-L2307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sorted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2294-L2307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sorted_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a sorted copy of the structure. The parameters have the same
 meaning as in list.sort. By default, sites are sorted by the
 electronegativity of the species.</p>
@@ -10780,7 +10782,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_space_group_info">
-<span class="sig-name descname"><span class="pre">get_space_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1552-L1580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_space_group_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_space_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1552-L1580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_space_group_info" title="Link to this definition"></a></dt>
 <dd><p>Get the spacegroup of a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10806,7 +10808,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_symmetric_neighbor_list">
-<span class="sig-name descname"><span class="pre">get_symmetric_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1846-L2015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_symmetric_neighbor_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetric_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1846-L2015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_symmetric_neighbor_list" title="Link to this definition"></a></dt>
 <dd><p>Similar to ‘get_neighbor_list’ with sites=None, but the neighbors are
 grouped by symmetry. The returned values are a tuple of numpy arrays
 (center_indices, points_indices, offset_vectors, distances, symmetry_indices).
@@ -10855,7 +10857,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.interpolate">
-<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">end_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nimages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interpolate_lattices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">autosort_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_amplitude</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2401-L2521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.interpolate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">end_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nimages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interpolate_lattices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">autosort_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_amplitude</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2401-L2521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.interpolate" title="Link to this definition"></a></dt>
 <dd><p>Interpolate between this structure and end_structure. Useful for
 construction of NEB inputs. To obtain useful results, the cell setting
 and order of sites must consistent across the start and end structures.</p>
@@ -10896,19 +10898,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.is_3d_periodic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.is_3d_periodic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.is_3d_periodic" title="Link to this definition"></a></dt>
 <dd><p>Whether the Lattice is periodic in all directions.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.lattice" title="Link to this definition"></a></dt>
 <dd><p>Lattice of the structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.matches">
-<span class="sig-name descname"><span class="pre">matches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1582-L1606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.matches" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">matches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1582-L1606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.matches" title="Link to this definition"></a></dt>
 <dd><p>Check whether this structure is similar to another structure.
 Basically a convenience method to call structure matching.</p>
 <dl class="field-list simple">
@@ -10932,20 +10934,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.pbc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pbc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">PbcLike</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.pbc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pbc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">PbcLike</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.pbc" title="Link to this definition"></a></dt>
 <dd><p>The periodicity of the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.properties">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.properties" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.properties" title="Link to this definition"></a></dt>
 <dd><p>Properties associated with the whole Structure. Note that this information is
 only guaranteed to be saved if serializing to native pymatgen output formats (JSON/YAML).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2914-L3027"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L2914-L3027"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to" title="Link to this definition"></a></dt>
 <dd><p>Output the structure to a file or string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10979,7 +10981,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_cell">
-<span class="sig-name descname"><span class="pre">to_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'primitive'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'conventional'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3291-L3312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'primitive'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'conventional'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3291-L3312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_cell" title="Link to this definition"></a></dt>
 <dd><p>Get a cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11000,7 +11002,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_conventional">
-<span class="sig-name descname"><span class="pre">to_conventional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3326-L3336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_conventional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_conventional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3326-L3336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_conventional" title="Link to this definition"></a></dt>
 <dd><p>Get a conventional cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11018,7 +11020,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_primitive">
-<span class="sig-name descname"><span class="pre">to_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3314-L3324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_primitive" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L3314-L3324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_primitive" title="Link to this definition"></a></dt>
 <dd><p>Get a primitive cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11036,13 +11038,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.unset_charge">
-<span class="sig-name descname"><span class="pre">unset_charge</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1487-L1489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.unset_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unset_charge</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L1487-L1489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.unset_charge" title="Link to this definition"></a></dt>
 <dd><p>Reset the charge to None. E.g. to compute it dynamically based on oxidation states.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.volume" title="Link to this definition"></a></dt>
 <dd><p>The volume of the structure in Angstrom^3.</p>
 </dd></dl>
 
@@ -11050,7 +11052,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4914-L5419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4914-L5419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><code class="xref py py-class docutils literal notranslate"><span class="pre">IMolecule</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSequence</span></code></p>
 <p>Mutable Molecule. It has all the methods in IMolecule,
 and allows a user to perform edits on the molecule.</p>
@@ -11088,7 +11090,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5020-L5045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5020-L5045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.append" title="Link to this definition"></a></dt>
 <dd><p>Append a site to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11108,7 +11110,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.apply_operation">
-<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5249-L5265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.apply_operation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5249-L5265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.apply_operation" title="Link to this definition"></a></dt>
 <dd><p>Apply a symmetry operation to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11125,7 +11127,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gfn2-xtb'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5405-L5419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.calculate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gfn2-xtb'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5405-L5419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.calculate" title="Link to this definition"></a></dt>
 <dd><p>Perform an ASE calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11145,7 +11147,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.insert">
-<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5084-L5114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.insert" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5084-L5114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.insert" title="Link to this definition"></a></dt>
 <dd><p>Insert a site to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11167,7 +11169,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.perturb">
-<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5227-L5247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.perturb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5227-L5247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.perturb" title="Link to this definition"></a></dt>
 <dd><p>Perform a random perturbation of the sites in a structure to break
 symmetries.</p>
 <dl class="field-list simple">
@@ -11185,7 +11187,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.relax">
-<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5366-L5403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.relax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5366-L5403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.relax" title="Link to this definition"></a></dt>
 <dd><p>Perform a molecule relaxation using an ASE calculator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11217,7 +11219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.remove_sites">
-<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5141-L5151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5141-L5151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_sites" title="Link to this definition"></a></dt>
 <dd><p>Delete sites with at indices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11234,7 +11236,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.remove_species">
-<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5116-L5139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5116-L5139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_species" title="Link to this definition"></a></dt>
 <dd><p>Remove all occurrences of a species from a molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11251,7 +11253,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.rotate_sites">
-<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5184-L5225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.rotate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5184-L5225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.rotate_sites" title="Link to this definition"></a></dt>
 <dd><p>Rotate specific sites by some angle around vector at anchor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11274,7 +11276,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.set_charge_and_spin">
-<span class="sig-name descname"><span class="pre">set_charge_and_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5047-L5082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.set_charge_and_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge_and_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5047-L5082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.set_charge_and_spin" title="Link to this definition"></a></dt>
 <dd><p>Set the charge and spin multiplicity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11297,7 +11299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.substitute">
-<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5267-L5364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.substitute" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5267-L5364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.substitute" title="Link to this definition"></a></dt>
 <dd><p>Substitute atom at index with a functional group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11334,7 +11336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.translate_sites">
-<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5153-L5182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.translate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5153-L5182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.translate_sites" title="Link to this definition"></a></dt>
 <dd><p>Translate specific sites by some vector, keeping the sites within the
 unit cell.</p>
 <dl class="field-list simple">
@@ -11358,7 +11360,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Neighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L82-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Neighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L82-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><code class="xref py py-class docutils literal notranslate"><span class="pre">Site</span></code></a></p>
 <p>Simple Site subclass to contain a neighboring atom that skips all the unnecessary checks for speed. Can be
 used as a fixed-length tuple of size 3 to retain backwards compatibility with past use cases.</p>
@@ -11380,13 +11382,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L124-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L124-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Note that method calls the super of Site, which is MSONable itself.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L128-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L128-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a Neighbor from a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11402,7 +11404,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicNeighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L141-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicNeighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L141-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><code class="xref py py-class docutils literal notranslate"><span class="pre">PeriodicSite</span></code></a></p>
 <p>Simple PeriodicSite subclass to contain a neighboring atom that skips all
 the unnecessary checks for speed. Can be used as a fixed-length tuple of
@@ -11428,19 +11430,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L195-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L195-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Note that method calls the super of Site, which is MSONable itself.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.coords" title="Link to this definition"></a></dt>
 <dd><p>Cartesian coords.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L199-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L199-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a PeriodicNeighbor from a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11456,7 +11458,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L212-L1005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L212-L1005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Basic SiteCollection. Essentially a sequence of Sites or PeriodicSites.
 This serves as a base class for Molecule (a collection of Site, i.e., no
@@ -11464,12 +11466,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 periodicity). Not meant to be instantiated directly.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.DISTANCE_TOLERANCE">
-<span class="sig-name descname"><span class="pre">DISTANCE_TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.DISTANCE_TOLERANCE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DISTANCE_TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.DISTANCE_TOLERANCE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L626-L647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L626-L647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element" title="Link to this definition"></a></dt>
 <dd><p>Add oxidation states.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11490,7 +11492,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_guess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L687-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_guess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L687-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess" title="Link to this definition"></a></dt>
 <dd><p>Decorates the structure with oxidation state, guessing
 using Composition.oxi_state_guesses(). If multiple guesses are found
 we take the first one.</p>
@@ -11503,7 +11505,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L649-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L649-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site" title="Link to this definition"></a></dt>
 <dd><p>Add oxidation states to a structure by site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11524,7 +11526,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_site_property">
-<span class="sig-name descname"><span class="pre">add_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L541-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_site_property" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L541-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_site_property" title="Link to this definition"></a></dt>
 <dd><p>Add a property to a site. Note: This is the preferred method
 for adding magnetic moments, selective dynamics, and related
 site-specific properties to a structure/molecule object.</p>
@@ -11553,7 +11555,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_spin_by_element">
-<span class="sig-name descname"><span class="pre">add_spin_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L701-L721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spin_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L701-L721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_element" title="Link to this definition"></a></dt>
 <dd><p>Add spin states to structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11565,7 +11567,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_spin_by_site">
-<span class="sig-name descname"><span class="pre">add_spin_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L723-L740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spin_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L723-L740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_site" title="Link to this definition"></a></dt>
 <dd><p>Add spin states to structure by site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11576,58 +11578,58 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.alphabetical_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.alphabetical_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.alphabetical_formula" title="Link to this definition"></a></dt>
 <dd><p>The formula as a string.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.atomic_numbers">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_numbers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.atomic_numbers" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_numbers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.atomic_numbers" title="Link to this definition"></a></dt>
 <dd><p>Tuple of atomic numbers.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.cart_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.cart_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.cart_coords" title="Link to this definition"></a></dt>
 <dd><p>An np.array of the Cartesian coordinates of sites in the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.charge" title="Link to this definition"></a></dt>
 <dd><p>The net charge of the structure based on oxidation states. If
 Elements are found, a charge of 0 is assumed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.chemical_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.chemical_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.chemical_system" title="Link to this definition"></a></dt>
 <dd><p>The chemical system of the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.chemical_system_set">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.chemical_system_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.chemical_system_set" title="Link to this definition"></a></dt>
 <dd><p>The set of chemical systems in the structure. E.g. {“Al”, “Ga”, “In”, “N”} for
 a AlGaInN quaternary.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.composition" title="Link to this definition"></a></dt>
 <dd><p>The structure’s corresponding Composition object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.copy">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L252-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.copy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L252-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of itself. Concrete subclasses should implement this
 method.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.distance_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.distance_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.distance_matrix" title="Link to this definition"></a></dt>
 <dd><p>The distance matrix between all sites in the structure. For
 periodic structures, this is overwritten to return the nearest image
 distance.</p>
@@ -11635,13 +11637,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.elements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.elements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.elements" title="Link to this definition"></a></dt>
 <dd><p>The elements in the structure as a list of Element objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.extract_cluster">
-<span class="sig-name descname"><span class="pre">extract_cluster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L753-L777"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.extract_cluster" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extract_cluster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L753-L777"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.extract_cluster" title="Link to this definition"></a></dt>
 <dd><p>Extract a cluster of atoms based on bond lengths.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11658,13 +11660,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.formula" title="Link to this definition"></a></dt>
 <dd><p>The formula as a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_ase_atoms">
-<span class="sig-name descname"><span class="pre">from_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L994-L1005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_ase_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">from_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L994-L1005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_ase_atoms" title="Link to this definition"></a></dt>
 <dd><p>Convert ase.Atoms to pymatgen Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11678,19 +11680,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_file">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L535-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L535-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read in SiteCollection from a filename.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L529-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L529-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read in SiteCollection from a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_angle">
-<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L467-L480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L467-L480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_angle" title="Link to this definition"></a></dt>
 <dd><p>Get angle specified by three sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11708,7 +11710,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_dihedral">
-<span class="sig-name descname"><span class="pre">get_dihedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L482-L499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_dihedral" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dihedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L482-L499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_dihedral" title="Link to this definition"></a></dt>
 <dd><p>Get dihedral angle specified by four sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11727,7 +11729,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_distance">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L259-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_distance" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L259-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between sites at index i and j.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11744,27 +11746,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.group_by_types">
-<span class="sig-name descname"><span class="pre">group_by_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L327-L332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.group_by_types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_by_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L327-L332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.group_by_types" title="Link to this definition"></a></dt>
 <dd><p>Iterate over species grouped by type.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.indices_from_symbol">
-<span class="sig-name descname"><span class="pre">indices_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L334-L338"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.indices_from_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">indices_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L334-L338"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.indices_from_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get a tuple with the sequential indices of the sites
 that contain an element with the given chemical symbol.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.is_ordered">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_ordered</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_ordered" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_ordered</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_ordered" title="Link to this definition"></a></dt>
 <dd><p>Check if structure is ordered, meaning no partial occupancies in any
 of the sites.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.is_valid">
-<span class="sig-name descname"><span class="pre">is_valid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L501-L516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_valid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_valid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L501-L516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_valid" title="Link to this definition"></a></dt>
 <dd><p>True if SiteCollection does not contain atoms that are too close
 together. Note that the distance definition is based on type of
 SiteCollection. Cartesian distances are used for non-periodic
@@ -11784,37 +11786,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.labels">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.labels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.labels" title="Link to this definition"></a></dt>
 <dd><p>Site labels as a list.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.n_elems">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_elems</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.n_elems" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_elems</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.n_elems" title="Link to this definition"></a></dt>
 <dd><p>Number of types of atoms.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.ntypesp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ntypesp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.ntypesp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ntypesp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.ntypesp" title="Link to this definition"></a></dt>
 <dd><p>Number of types of atoms.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.num_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.num_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.num_sites" title="Link to this definition"></a></dt>
 <dd><p>Number of sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.reduced_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.reduced_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.reduced_formula" title="Link to this definition"></a></dt>
 <dd><p>The reduced formula as a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.relabel_sites">
-<span class="sig-name descname"><span class="pre">relabel_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_uniq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L371-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.relabel_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relabel_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_uniq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L371-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.relabel_sites" title="Link to this definition"></a></dt>
 <dd><p>Relabel sites to ensure they are unique.</p>
 <p>Site labels are updated in-place, and relabeled by suffixing _1, _2, …, _n for duplicates.
 Call Structure.copy().relabel_sites() to avoid modifying the original structure.</p>
@@ -11834,13 +11836,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_oxidation_states">
-<span class="sig-name descname"><span class="pre">remove_oxidation_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L676-L685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_oxidation_states" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_oxidation_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L676-L685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_oxidation_states" title="Link to this definition"></a></dt>
 <dd><p>Removes oxidation states from a structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_site_property">
-<span class="sig-name descname"><span class="pre">remove_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L568-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_site_property" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L568-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_site_property" title="Link to this definition"></a></dt>
 <dd><p>Removes a property to a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11857,13 +11859,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_spin">
-<span class="sig-name descname"><span class="pre">remove_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L742-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L742-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_spin" title="Link to this definition"></a></dt>
 <dd><p>Remove spin states from structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.replace_species">
-<span class="sig-name descname"><span class="pre">replace_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_mapping</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L582-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.replace_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_mapping</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L582-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.replace_species" title="Link to this definition"></a></dt>
 <dd><p>Replace species.</p>
 <p>Note that this resets the label of any affected site to species_string.</p>
 <dl class="field-list simple">
@@ -11888,20 +11890,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.site_properties">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.site_properties" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.site_properties" title="Link to this definition"></a></dt>
 <dd><p>The site properties as a dict of sequences.
 E.g. {“magmom”: (5, -5), “charge”: (-4, 4)}.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.sites" title="Link to this definition"></a></dt>
 <dd><p>The sites in the Structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.species">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.species" title="Link to this definition"></a></dt>
 <dd><p>Only works for ordered structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -11918,27 +11920,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.species_and_occu">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species_and_occu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.species_and_occu" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species_and_occu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.species_and_occu" title="Link to this definition"></a></dt>
 <dd><p>List of species and occupancies at each site of the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.symbol_set">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.symbol_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.symbol_set" title="Link to this definition"></a></dt>
 <dd><p>Tuple with the set of chemical symbols.
 Note that len(symbol_set) == len(types_of_specie).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'aims'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L518-L523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'aims'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L518-L523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to" title="Link to this definition"></a></dt>
 <dd><p>Generate string representations (cif, json, poscar, ….) of SiteCollections (e.g.,
 molecules / structures). Should return str or None if written to a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to_ase_atoms">
-<span class="sig-name descname"><span class="pre">to_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L981-L992"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_ase_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L981-L992"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_ase_atoms" title="Link to this definition"></a></dt>
 <dd><p>Convert the structure/molecule to an ase.Atoms object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11952,19 +11954,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to_file">
-<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'aims'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L525-L527"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'aims'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L525-L527"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_file" title="Link to this definition"></a></dt>
 <dd><p>A more intuitive alias for .to().</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.types_of_specie">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.types_of_specie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.types_of_specie" title="Link to this definition"></a></dt>
 <dd><p>Specie -&gt; Species rename, to maintain backwards compatibility.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.types_of_species">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.types_of_species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.types_of_species" title="Link to this definition"></a></dt>
 <dd><p>Tuple of types of species.</p>
 </dd></dl>
 
@@ -11972,7 +11974,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4037-L4911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4037-L4911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">IStructure</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSequence</span></code></p>
 <p>Mutable version of structure.</p>
 <p>Create a periodic structure.</p>
@@ -12021,7 +12023,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4195-L4224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4195-L4224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.append" title="Link to this definition"></a></dt>
 <dd><p>Append a site to the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12043,7 +12045,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.apply_operation">
-<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4455-L4501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_operation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4455-L4501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_operation" title="Link to this definition"></a></dt>
 <dd><p>Apply a symmetry operation to the structure in place and return the modified
 structure. The lattice is operated on by the rotation matrix only.
 Coords are operated in full and then transformed to the new lattice.</p>
@@ -12067,7 +12069,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.apply_strain">
-<span class="sig-name descname"><span class="pre">apply_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4503-L4522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_strain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4503-L4522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_strain" title="Link to this definition"></a></dt>
 <dd><p>Apply a strain to the lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12092,7 +12094,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4821-L4836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.calculate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4821-L4836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.calculate" title="Link to this definition"></a></dt>
 <dd><p>Perform an ASE calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12113,7 +12115,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.from_prototype">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prototype</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prototype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4838-L4911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.from_prototype" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prototype</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prototype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4838-L4911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.from_prototype" title="Link to this definition"></a></dt>
 <dd><p>Rapidly construct common prototype structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12135,7 +12137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.insert">
-<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4226-L4262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.insert" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4226-L4262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.insert" title="Link to this definition"></a></dt>
 <dd><p>Insert a site to the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12159,13 +12161,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.lattice" title="Link to this definition"></a></dt>
 <dd><p>Lattice associated with structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.make_supercell">
-<span class="sig-name descname"><span class="pre">make_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4665-L4704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.make_supercell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4665-L4704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.make_supercell" title="Link to this definition"></a></dt>
 <dd><p>Create a supercell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12202,7 +12204,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.merge_sites">
-<span class="sig-name descname"><span class="pre">merge_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'delete'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'sum'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4720-L4762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.merge_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">merge_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'delete'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'sum'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4720-L4762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.merge_sites" title="Link to this definition"></a></dt>
 <dd><p>Merges sites (adding occupancies) within tol of each other.
 Removes site properties.</p>
 <dl class="field-list simple">
@@ -12226,7 +12228,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.perturb">
-<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4635-L4663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.perturb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4635-L4663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.perturb" title="Link to this definition"></a></dt>
 <dd><p>Perform a random perturbation of the sites in a structure to break
 symmetries. Modifies the structure in place.</p>
 <dl class="field-list simple">
@@ -12250,7 +12252,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.relax">
-<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4776-L4819"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.relax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4776-L4819"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.relax" title="Link to this definition"></a></dt>
 <dd><p>Perform a crystal structure relaxation using an ASE calculator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12285,7 +12287,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.remove_sites">
-<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4442-L4453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4442-L4453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_sites" title="Link to this definition"></a></dt>
 <dd><p>Delete sites with at indices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12302,7 +12304,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.remove_species">
-<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4414-L4440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4414-L4440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_species" title="Link to this definition"></a></dt>
 <dd><p>Remove all occurrences of several species from a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12319,7 +12321,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.replace">
-<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4264-L4299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.replace" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4264-L4299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.replace" title="Link to this definition"></a></dt>
 <dd><p>Replace a single site. Takes either a species or a dict of species and
 occupations.</p>
 <dl class="field-list simple">
@@ -12346,7 +12348,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.rotate_sites">
-<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4581-L4633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.rotate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4581-L4633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.rotate_sites" title="Link to this definition"></a></dt>
 <dd><p>Rotate specific sites by some angle around vector at anchor. Modifies
 the structure in place.</p>
 <dl class="field-list simple">
@@ -12371,7 +12373,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.scale_lattice">
-<span class="sig-name descname"><span class="pre">scale_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4706-L4718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.scale_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scale_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4706-L4718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.scale_lattice" title="Link to this definition"></a></dt>
 <dd><p>Perform scaling of the lattice vectors so that length proportions
 and angles are preserved.</p>
 <dl class="field-list simple">
@@ -12389,7 +12391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.set_charge">
-<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4764-L4774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.set_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4764-L4774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.set_charge" title="Link to this definition"></a></dt>
 <dd><p>Set the overall structure charge.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12406,7 +12408,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.sort">
-<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4524-L4542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.sort" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4524-L4542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.sort" title="Link to this definition"></a></dt>
 <dd><p>Sort a structure in place. The parameters have the same meaning as in
 list.sort(). By default, sites are sorted by the electronegativity of
 the species. The difference between this method and
@@ -12433,7 +12435,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.substitute">
-<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4301-L4412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.substitute" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4301-L4412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.substitute" title="Link to this definition"></a></dt>
 <dd><p>Substitute atom at index with a functional group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12470,7 +12472,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.translate_sites">
-<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4544-L4579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.translate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L4544-L4579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.translate_sites" title="Link to this definition"></a></dt>
 <dd><p>Translate specific sites by some vector, keeping the sites within the
 unit cell. Modifies the structure in place.</p>
 <dl class="field-list simple">
@@ -12498,7 +12500,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.core.structure.StructureError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5422-L5425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.StructureError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/structure.py#L5422-L5425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.StructureError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for Structure.
 Raised when the structure has problems, e.g. atoms that are too close.</p>
@@ -12522,7 +12524,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReconstructionGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reconstruction_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1720-L1957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReconstructionGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reconstruction_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1720-L1957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Build a reconstructed Slab from a given initial Structure.</p>
 <p>This class needs a pre-defined dictionary specifying the parameters
@@ -12530,7 +12532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 sites to remove/add and slab/vacuum sizes.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.slabgen_params">
-<span class="sig-name descname"><span class="pre">slabgen_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.slabgen_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">slabgen_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.slabgen_params" title="Link to this definition"></a></dt>
 <dd><p>Parameters for the SlabGenerator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12541,7 +12543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.trans_matrix">
-<span class="sig-name descname"><span class="pre">trans_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.trans_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">trans_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.trans_matrix" title="Link to this definition"></a></dt>
 <dd><p>A 3x3 transformation matrix to generate
 the reconstructed slab. Only the a and b lattice vectors are
 actually changed while the c vector remains the same.
@@ -12555,7 +12557,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.reconstruction_json">
-<span class="sig-name descname"><span class="pre">reconstruction_json</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.reconstruction_json" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reconstruction_json</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.reconstruction_json" title="Link to this definition"></a></dt>
 <dd><p>The full JSON or dictionary containing
 the instructions for building the slab.</p>
 <dl class="field-list simple">
@@ -12668,7 +12670,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ol>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.build_slabs">
-<span class="sig-name descname"><span class="pre">build_slabs</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1897-L1950"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.build_slabs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_slabs</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1897-L1950"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.build_slabs" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Build reconstructed Slabs by:</dt><dd><ol class="arabic simple">
 <li><p>Obtaining the unreconstructed Slab using the specified
@@ -12691,7 +12693,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs">
-<span class="sig-name descname"><span class="pre">get_unreconstructed_slabs</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1952-L1957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_unreconstructed_slabs</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1952-L1957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs" title="Link to this definition"></a></dt>
 <dd><p>Generate the unreconstructed (super) Slabs.</p>
 <p>TODO (&#64;DanielYang59): this should be a private method.</p>
 </dd></dl>
@@ -12700,7 +12702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oriented_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reconstruction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L65-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oriented_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reconstruction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L65-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
 <p>Hold information for a Slab, with additional
 attributes pertaining to slabs, but the init method does not
@@ -12761,7 +12763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.add_adsorbate_atom">
-<span class="sig-name descname"><span class="pre">add_adsorbate_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L608-L643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.add_adsorbate_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_adsorbate_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L608-L643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.add_adsorbate_atom" title="Link to this definition"></a></dt>
 <dd><p>Add adsorbate onto the Slab, along the c lattice vector.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12785,19 +12787,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L245-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L245-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.center_of_mass">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">center_of_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.center_of_mass" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">center_of_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.center_of_mass" title="Link to this definition"></a></dt>
 <dd><p>The center of mass of the Slab in fractional coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L258-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L258-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of the Slab, with options to update site properties.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12813,7 +12815,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.dipole">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.dipole" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.dipole" title="Link to this definition"></a></dt>
 <dd><p>The dipole moment of the Slab in the direction of the surface normal.</p>
 <p>Note that the Slab must be oxidation state decorated for this to work properly.
 Otherwise, the Slab will always have a dipole moment of 0.</p>
@@ -12821,7 +12823,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L220-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L220-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -12837,7 +12839,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_orthogonal_c_slab">
-<span class="sig-name descname"><span class="pre">get_orthogonal_c_slab</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L447-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_orthogonal_c_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orthogonal_c_slab</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L447-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_orthogonal_c_slab" title="Link to this definition"></a></dt>
 <dd><p>Generate a Slab where the normal (c lattice vector) is
 forced to be orthogonal to the surface a and b lattice vectors.</p>
 <p><strong>Note that this breaks inherent symmetries in the slab.</strong></p>
@@ -12849,7 +12851,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_sorted_structure">
-<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L581-L606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_sorted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L581-L606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_sorted_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a sorted copy of the structure. The parameters have the same
 meaning as in list.sort. By default, sites are sorted by the
 electronegativity of the species. Note that Slab has to override this
@@ -12869,7 +12871,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_surface_sites">
-<span class="sig-name descname"><span class="pre">get_surface_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L323-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_surface_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_surface_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L323-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_surface_sites" title="Link to this definition"></a></dt>
 <dd><p>Get the surface sites and their indices in a dictionary.
 Useful for analysis involving broken bonds and for finding adsorption sites.</p>
 <p>The oriented unit cell of the slab will determine the
@@ -12895,7 +12897,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_symmetric_site">
-<span class="sig-name descname"><span class="pre">get_symmetric_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ArrayLike</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L399-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_symmetric_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetric_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ArrayLike</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L399-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_symmetric_site" title="Link to this definition"></a></dt>
 <dd><p>Use symmetry operations to find an equivalent site on the other side of
 the slab. Works mainly for slabs with Laue symmetry.</p>
 <p>This is useful for retaining the non-polar and
@@ -12923,7 +12925,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_tasker2_slabs">
-<span class="sig-name descname"><span class="pre">get_tasker2_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">same_species_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L478-L579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_tasker2_slabs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_tasker2_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">same_species_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L478-L579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_tasker2_slabs" title="Link to this definition"></a></dt>
 <dd><p>Get a list of slabs that have been Tasker 2 corrected.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12946,7 +12948,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.is_polar">
-<span class="sig-name descname"><span class="pre">is_polar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol_dipole_per_unit_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L308-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.is_polar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_polar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol_dipole_per_unit_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L308-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.is_polar" title="Link to this definition"></a></dt>
 <dd><p>Check if the Slab is polar by computing the normalized dipole per unit area.
 Normalized dipole per unit area is used as it is more reliable than
 using the absolute value, which varies with surface area.</p>
@@ -12962,7 +12964,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.is_symmetric">
-<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L285-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.is_symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L285-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.is_symmetric" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Check if Slab is symmetric, i.e., contains inversion, mirror on (hkl) plane,</dt><dd><p>or screw axis (rotation and translation) about [hkl].</p>
 </dd>
@@ -12982,19 +12984,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.normal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.normal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.normal" title="Link to this definition"></a></dt>
 <dd><p>The surface normal vector of the Slab, normalized to unit length.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.surface_area">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.surface_area" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.surface_area" title="Link to this definition"></a></dt>
 <dd><p>The surface area of the Slab.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.symmetrically_add_atom">
-<span class="sig-name descname"><span class="pre">symmetrically_add_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L645-L673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.symmetrically_add_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetrically_add_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L645-L673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.symmetrically_add_atom" title="Link to this definition"></a></dt>
 <dd><p>Add a species at a selected site in a Slab. Will also add an
 equivalent site on the other side to maintain symmetry.</p>
 <dl class="field-list simple">
@@ -13011,7 +13013,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.symmetrically_remove_atoms">
-<span class="sig-name descname"><span class="pre">symmetrically_remove_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L675-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.symmetrically_remove_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetrically_remove_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L675-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.symmetrically_remove_atoms" title="Link to this definition"></a></dt>
 <dd><p>Remove sites from a list of indices. Will also remove the
 equivalent site on the other side of the slab to maintain symmetry.</p>
 <dl class="field-list simple">
@@ -13028,7 +13030,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L872-L1570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L872-L1570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate different slabs using shift values determined by where
 a unique termination can be found, along with other criteria such as where a
@@ -13036,7 +13038,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 where the slab layer will begin and terminate in the slab-vacuum system.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.oriented_unit_cell">
-<span class="sig-name descname"><span class="pre">oriented_unit_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.oriented_unit_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oriented_unit_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.oriented_unit_cell" title="Link to this definition"></a></dt>
 <dd><p>An oriented unit cell of the parent structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -13047,7 +13049,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.parent">
-<span class="sig-name descname"><span class="pre">parent</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.parent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parent</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.parent" title="Link to this definition"></a></dt>
 <dd><p>Parent structure from which Slab was derived.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -13058,7 +13060,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.lll_reduce">
-<span class="sig-name descname"><span class="pre">lll_reduce</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.lll_reduce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lll_reduce</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.lll_reduce" title="Link to this definition"></a></dt>
 <dd><p>Whether the slabs will be orthogonalized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -13069,7 +13071,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.center_slab">
-<span class="sig-name descname"><span class="pre">center_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.center_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">center_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.center_slab" title="Link to this definition"></a></dt>
 <dd><p>Whether the slabs will be centered in the slab-vacuum system.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -13080,7 +13082,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.slab_scale_factor">
-<span class="sig-name descname"><span class="pre">slab_scale_factor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.slab_scale_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">slab_scale_factor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.slab_scale_factor" title="Link to this definition"></a></dt>
 <dd><p>Scale factor that brings
 the parent cell to the surface cell.</p>
 <dl class="field-list simple">
@@ -13092,7 +13094,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.miller_index">
-<span class="sig-name descname"><span class="pre">miller_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.miller_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">miller_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.miller_index" title="Link to this definition"></a></dt>
 <dd><p>Miller index of plane parallel to surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -13103,7 +13105,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.min_slab_size">
-<span class="sig-name descname"><span class="pre">min_slab_size</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.min_slab_size" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">min_slab_size</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.min_slab_size" title="Link to this definition"></a></dt>
 <dd><p>Minimum size of layers containing atoms, in angstroms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -13114,7 +13116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.min_vac_size">
-<span class="sig-name descname"><span class="pre">min_vac_size</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.min_vac_size" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">min_vac_size</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.min_vac_size" title="Link to this definition"></a></dt>
 <dd><p>Minimum vacuum layer size, in angstroms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -13173,7 +13175,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.get_slab">
-<span class="sig-name descname"><span class="pre">get_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1080-L1196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.get_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1080-L1196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.get_slab" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>[Private method] Generate a slab based on a given termination</dt><dd><p>coordinate along the lattice c direction.</p>
 </dd>
@@ -13199,7 +13201,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.get_slabs">
-<span class="sig-name descname"><span class="pre">get_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_broken_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repair</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ztol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_out_sym_slabs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1198-L1377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.get_slabs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_broken_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repair</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ztol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_out_sym_slabs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1198-L1377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.get_slabs" title="Link to this definition"></a></dt>
 <dd><p>Generate slabs with shift values calculated from the internal
 gen_possible_terminations func. If the user decide to avoid breaking
 any polyhedral bond (by setting <cite>bonds</cite>), any shift value that do so
@@ -13241,7 +13243,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.move_to_other_side">
-<span class="sig-name descname"><span class="pre">move_to_other_side</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">init_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_of_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1453-L1516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.move_to_other_side" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">move_to_other_side</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">init_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_of_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1453-L1516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.move_to_other_side" title="Link to this definition"></a></dt>
 <dd><p>Move surface sites to the opposite surface of the Slab.</p>
 <p>If a selected site resides on the top half of the Slab,
 it would be moved to the bottom side, and vice versa.
@@ -13271,7 +13273,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab">
-<span class="sig-name descname"><span class="pre">nonstoichiometric_symmetrized_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">init_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1518-L1570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nonstoichiometric_symmetrized_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">init_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1518-L1570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab" title="Link to this definition"></a></dt>
 <dd><p>Symmetrize the two surfaces of a Slab, but may break the stoichiometry.</p>
 <dl>
 <dt>How it works:</dt><dd><p>1. Check whether two surfaces of the slab are equivalent.
@@ -13297,7 +13299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.repair_broken_bonds">
-<span class="sig-name descname"><span class="pre">repair_broken_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1379-L1451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.repair_broken_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">repair_broken_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1379-L1451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.repair_broken_bonds" title="Link to this definition"></a></dt>
 <dd><p>Repair broken bonds (specified by the bonds parameter) due to
 slab cleaving, and repair them by moving undercoordinated atoms
 to the other surface.</p>
@@ -13330,7 +13332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.center_slab">
-<span class="sig-name descname"><span class="pre">center_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L744-L796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.center_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">center_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L744-L796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.center_slab" title="Link to this definition"></a></dt>
 <dd><p>Relocate the slab to the center such that its center
 (the slab region) is close to z=0.5.</p>
 <p>This makes it easier to find surface sites and apply
@@ -13361,7 +13363,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.generate_all_slabs">
-<span class="sig-name descname"><span class="pre">generate_all_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_broken_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repair</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_reconstructions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1573-L1694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.generate_all_slabs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_all_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_broken_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repair</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_reconstructions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1573-L1694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.generate_all_slabs" title="Link to this definition"></a></dt>
 <dd><p>Find all unique Slabs up to a given Miller index.</p>
 <p>Slabs oriented along certain Miller indices may be equivalent to
 other Miller indices under symmetry operations. To avoid
@@ -13428,13 +13430,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.get_d">
-<span class="sig-name descname"><span class="pre">get_d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1703-L1717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1703-L1717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_d" title="Link to this definition"></a></dt>
 <dd><p>Determine the z-spacing between the bottom two layers for a Slab.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.get_slab_regions">
-<span class="sig-name descname"><span class="pre">get_slab_regions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L799-L869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_slab_regions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_slab_regions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L799-L869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_slab_regions" title="Link to this definition"></a></dt>
 <dd><p>Find the z-ranges for the slab region.</p>
 <p>Useful for discerning where the slab ends and vacuum begins
 if the slab is not fully within the cell.</p>
@@ -13454,7 +13456,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.get_symmetrically_distinct_miller_indices">
-<span class="sig-name descname"><span class="pre">get_symmetrically_distinct_miller_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_hkil</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L2032-L2091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_symmetrically_distinct_miller_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetrically_distinct_miller_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_hkil</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L2032-L2091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_symmetrically_distinct_miller_indices" title="Link to this definition"></a></dt>
 <dd><p>Find all symmetrically distinct indices below a certain max-index
 for a given structure. Analysis is based on the symmetry of the
 reciprocal lattice of the structure.</p>
@@ -13474,7 +13476,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.get_symmetrically_equivalent_miller_indices">
-<span class="sig-name descname"><span class="pre">get_symmetrically_equivalent_miller_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_hkil</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CrystalSystem</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L1960-L2029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_symmetrically_equivalent_miller_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetrically_equivalent_miller_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_hkil</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CrystalSystem</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L1960-L2029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_symmetrically_equivalent_miller_indices" title="Link to this definition"></a></dt>
 <dd><p>Get indices for all equivalent sites within a given structure.
 Analysis is based on the symmetry of its reciprocal lattice.</p>
 <dl class="field-list simple">
@@ -13493,7 +13495,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.hkl_transformation">
-<span class="sig-name descname"><span class="pre">hkl_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L2111-L2139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.hkl_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hkl_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L2111-L2139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.hkl_transformation" title="Link to this definition"></a></dt>
 <dd><p>Transform the Miller index from setting A to B with a transformation matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13507,7 +13509,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.miller_index_from_sites">
-<span class="sig-name descname"><span class="pre">miller_index_from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/surface.py#L2142-L2176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.miller_index_from_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">miller_index_from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/surface.py#L2142-L2176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.miller_index_from_sites" title="Link to this definition"></a></dt>
 <dd><p>Get the Miller index of a plane, determined by a given set of coordinates.</p>
 <p>A minimum of 3 sets of coordinates are required. If more than 3
 coordinates are given, the plane that minimises the distance to all
@@ -13542,7 +13544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 which provides basic methods for creating and manipulating rank 2 tensors.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SquareTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L916-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SquareTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L916-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">Tensor</span></code></a></p>
 <p>Base class for doing useful general operations on second rank tensors
 (stress, strain etc.).</p>
@@ -13561,13 +13563,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.det">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">det</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.det" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">det</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.det" title="Link to this definition"></a></dt>
 <dd><p>Shorthand for the determinant of the SquareTensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.get_scaled">
-<span class="sig-name descname"><span class="pre">get_scaled</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L996-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.get_scaled" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_scaled</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L996-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.get_scaled" title="Link to this definition"></a></dt>
 <dd><p>Scales the tensor by a certain multiplicative scale factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13579,13 +13581,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.inv">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inv</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.inv" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inv</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.inv" title="Link to this definition"></a></dt>
 <dd><p>Shorthand for matrix inverse on SquareTensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.is_rotation">
-<span class="sig-name descname"><span class="pre">is_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_improper</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L956-L976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.is_rotation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_improper</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L956-L976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.is_rotation" title="Link to this definition"></a></dt>
 <dd><p>Test to see if tensor is a valid rotation matrix, performs a
 test to check whether the inverse is equal to the transpose
 and if the determinant is equal to one within the specified
@@ -13605,13 +13607,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.polar_decomposition">
-<span class="sig-name descname"><span class="pre">polar_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">side</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'right'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L1013-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.polar_decomposition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">polar_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">side</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'right'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L1013-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.polar_decomposition" title="Link to this definition"></a></dt>
 <dd><p>Calculate matrices for polar decomposition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.principal_invariants">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_invariants</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.principal_invariants" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_invariants</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.principal_invariants" title="Link to this definition"></a></dt>
 <dd><p>A list of principal invariants for the tensor,
 which are the values of the coefficients of the characteristic
 polynomial for the matrix.</p>
@@ -13619,7 +13621,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.refine_rotation">
-<span class="sig-name descname"><span class="pre">refine_rotation</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L978-L994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.refine_rotation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">refine_rotation</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L978-L994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.refine_rotation" title="Link to this definition"></a></dt>
 <dd><p>Helper method for refining rotation matrix by ensuring
 that second and third rows are perpendicular to the first.
 Gets new y vector from an orthogonal projection of x onto y
@@ -13636,7 +13638,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.trans">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">trans</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.trans" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">trans</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.trans" title="Link to this definition"></a></dt>
 <dd><p>Shorthand for transpose on SquareTensor.</p>
 </dd></dl>
 
@@ -13644,7 +13646,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L41-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L41-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Base class for doing useful general operations on Nth order tensors,
 without restrictions on the type (stress, elastic, strain, piezo, etc.).</p>
@@ -13665,7 +13667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L678-L696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L678-L696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Serializes the tensor object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13683,7 +13685,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.average_over_unit_sphere">
-<span class="sig-name descname"><span class="pre">average_over_unit_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L171-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.average_over_unit_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">average_over_unit_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L171-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.average_over_unit_sphere" title="Link to this definition"></a></dt>
 <dd><p>Average the tensor projection over the unit with option for custom quadrature.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13699,7 +13701,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.convert_to_ieee">
-<span class="sig-name descname"><span class="pre">convert_to_ieee</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_fit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L483-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.convert_to_ieee" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convert_to_ieee</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_fit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L483-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.convert_to_ieee" title="Link to this definition"></a></dt>
 <dd><p>Given a structure associated with a tensor, attempts a
 calculation of the tensor in IEEE format according to
 the 1987 IEEE standards.</p>
@@ -13723,13 +13725,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.einsum_sequence">
-<span class="sig-name descname"><span class="pre">einsum_sequence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_arrays</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">einsum_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L135-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.einsum_sequence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">einsum_sequence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_arrays</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">einsum_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L135-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.einsum_sequence" title="Link to this definition"></a></dt>
 <dd><p>Calculate the result of an einstein summation expression.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.fit_to_structure">
-<span class="sig-name descname"><span class="pre">fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L311-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.fit_to_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L311-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.fit_to_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a tensor that is invariant with respect to symmetry
 operations corresponding to a structure.</p>
 <dl class="field-list simple">
@@ -13746,7 +13748,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L698-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L698-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Instantiate Tensors from dicts (using MSONable API).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -13760,7 +13762,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.from_values_indices">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_values_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">populate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voigt_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vsym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L542-L591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_values_indices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_values_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">populate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voigt_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vsym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L542-L591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_values_indices" title="Link to this definition"></a></dt>
 <dd><p>Create a tensor from values and indices, with options
 for populating the remainder of the tensor.</p>
 <dl class="field-list simple">
@@ -13786,7 +13788,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.from_voigt">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L387-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L387-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_voigt" title="Link to this definition"></a></dt>
 <dd><p>Constructor based on the voigt notation vector or matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13797,7 +13799,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_grouped_indices">
-<span class="sig-name descname"><span class="pre">get_grouped_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L186-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_grouped_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_grouped_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L186-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_grouped_indices" title="Link to this definition"></a></dt>
 <dd><p>Get index sets for equivalent tensor values.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13826,7 +13828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_ieee_rotation">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_ieee_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><span class="pre">SquareTensor</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L405-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_ieee_rotation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_ieee_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><span class="pre">SquareTensor</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L405-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_ieee_rotation" title="Link to this definition"></a></dt>
 <dd><p>Given a structure associated with a tensor, determines
 the rotation matrix for IEEE conversion according to
 the 1987 IEEE standards.</p>
@@ -13844,7 +13846,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_symbol_dict">
-<span class="sig-name descname"><span class="pre">get_symbol_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L226-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_symbol_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symbol_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L226-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_symbol_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a summary dict for tensor with associated symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13876,7 +13878,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_voigt_dict">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_voigt_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L368-L385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_voigt_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_voigt_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L368-L385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_voigt_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary that maps indices in the tensor to those
 in a voigt representation based on input rank.</p>
 <dl class="field-list simple">
@@ -13888,7 +13890,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.is_fit_to_structure">
-<span class="sig-name descname"><span class="pre">is_fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L329-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_fit_to_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L329-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_fit_to_structure" title="Link to this definition"></a></dt>
 <dd><p>Test whether a tensor is invariant with respect to the
 symmetry operations of a particular structure by testing
 whether the residual of the symmetric portion is below a
@@ -13905,7 +13907,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.is_symmetric">
-<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L302-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L302-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_symmetric" title="Link to this definition"></a></dt>
 <dd><p>Test whether a tensor is symmetric or not based on the residual
 with its symmetric part, from self.symmetrized.</p>
 <dl class="field-list simple">
@@ -13917,7 +13919,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.is_voigt_symmetric">
-<span class="sig-name descname"><span class="pre">is_voigt_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L352-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_voigt_symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_voigt_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L352-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_voigt_symmetric" title="Link to this definition"></a></dt>
 <dd><p>Test symmetry of tensor to that necessary for voigt-conversion
 by grouping indices into pairs and constructing a sequence of
 possible permutations to be used in a tensor transpose.</p>
@@ -13925,7 +13927,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.populate">
-<span class="sig-name descname"><span class="pre">populate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vsym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L593-L676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.populate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">populate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vsym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L593-L676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.populate" title="Link to this definition"></a></dt>
 <dd><p>Takes a partially populated tensor, and populates the non-zero
 entries according to the following procedure, iterated until
 the desired convergence (specified via prec) is achieved.</p>
@@ -13959,7 +13961,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.project">
-<span class="sig-name descname"><span class="pre">project</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L157-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.project" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">project</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L157-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.project" title="Link to this definition"></a></dt>
 <dd><p>Project a tensor into a vector. Returns the tensor
 dotted into a unit vector along the input n.</p>
 <dl class="field-list simple">
@@ -13981,7 +13983,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.rotate">
-<span class="sig-name descname"><span class="pre">rotate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L121-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.rotate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L121-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.rotate" title="Link to this definition"></a></dt>
 <dd><p>Apply a rotation directly, and tests input matrix to ensure a valid
 rotation.</p>
 <dl class="field-list simple">
@@ -13996,7 +13998,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.round">
-<span class="sig-name descname"><span class="pre">round</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">decimals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L266-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.round" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">round</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">decimals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L266-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.round" title="Link to this definition"></a></dt>
 <dd><p>Wrapper around numpy.round to ensure object
 of same type is returned.</p>
 <dl class="field-list simple">
@@ -14016,7 +14018,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.structure_transform">
-<span class="sig-name descname"><span class="pre">structure_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">original_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L511-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.structure_transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">original_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L511-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.structure_transform" title="Link to this definition"></a></dt>
 <dd><p>Transforms a tensor from one basis for an original structure
 into a new basis defined by a new structure.</p>
 <dl class="field-list simple">
@@ -14039,12 +14041,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'T'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'T'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.symbol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.symmetrized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.symmetrized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.symmetrized" title="Link to this definition"></a></dt>
 <dd><p>A generally symmetrized tensor, calculated by taking
 the sum of the tensor and its transpose with respect to all
 possible permutations of indices.</p>
@@ -14052,7 +14054,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.transform">
-<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L113-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L113-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.transform" title="Link to this definition"></a></dt>
 <dd><p>Apply a transformation (via a symmetry operation) to a tensor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14063,20 +14065,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.voigt">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.voigt" title="Link to this definition"></a></dt>
 <dd><p>The tensor in Voigt notation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.voigt_symmetrized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt_symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.voigt_symmetrized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt_symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.voigt_symmetrized" title="Link to this definition"></a></dt>
 <dd><p>A “voigt”-symmetrized tensor, i.e. a Voigt-notation
 tensor such that it is invariant w.r.t. permutation of indices.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.zeroed">
-<span class="sig-name descname"><span class="pre">zeroed</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L107-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.zeroed" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zeroed</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L107-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.zeroed" title="Link to this definition"></a></dt>
 <dd><p>Get the matrix with all entries below a certain threshold (i.e. tol) set to zero.</p>
 </dd></dl>
 
@@ -14084,7 +14086,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TensorCollection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor_list:</span> <span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_class=&lt;class</span> <span class="pre">'pymatgen.core.tensors.Tensor'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L710-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TensorCollection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor_list:</span> <span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_class=&lt;class</span> <span class="pre">'pymatgen.core.tensors.Tensor'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L710-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A sequence of tensors that can be used for fitting data
 or for having a tensor expansion.</p>
@@ -14098,7 +14100,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L883-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L883-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>voigt</strong> – Whether to use Voigt form.</p>
@@ -14111,7 +14113,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.convert_to_ieee">
-<span class="sig-name descname"><span class="pre">convert_to_ieee</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_fit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L848-L864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.convert_to_ieee" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convert_to_ieee</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_fit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L848-L864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.convert_to_ieee" title="Link to this definition"></a></dt>
 <dd><p>Convert all tensors to IEEE.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14129,7 +14131,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.fit_to_structure">
-<span class="sig-name descname"><span class="pre">fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L780-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.fit_to_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L780-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.fit_to_structure" title="Link to this definition"></a></dt>
 <dd><p>Fit all tensors to a Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14146,7 +14148,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L901-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L901-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create TensorCollection from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14160,7 +14162,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.from_voigt">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">voigt_input_list:</span> <span class="pre">list[Tensor],</span> <span class="pre">base_class=&lt;class</span> <span class="pre">'pymatgen.core.tensors.Tensor'&gt;</span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L831-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.from_voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">voigt_input_list:</span> <span class="pre">list[Tensor],</span> <span class="pre">base_class=&lt;class</span> <span class="pre">'pymatgen.core.tensors.Tensor'&gt;</span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L831-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.from_voigt" title="Link to this definition"></a></dt>
 <dd><p>Create TensorCollection from voigt form.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14177,7 +14179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.is_fit_to_structure">
-<span class="sig-name descname"><span class="pre">is_fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L796-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_fit_to_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L796-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_fit_to_structure" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -14193,7 +14195,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.is_symmetric">
-<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L770-L778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L770-L778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_symmetric" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>tol</strong> – tolerance.</p>
@@ -14206,7 +14208,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.is_voigt_symmetric">
-<span class="sig-name descname"><span class="pre">is_voigt_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L821-L829"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_voigt_symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_voigt_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L821-L829"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_voigt_symmetric" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>tol</strong> – tolerance.</p>
@@ -14219,13 +14221,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.ranks">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranks</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.ranks" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranks</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.ranks" title="Link to this definition"></a></dt>
 <dd><p>Ranks for all tensors.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.rotate">
-<span class="sig-name descname"><span class="pre">rotate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L753-L763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.rotate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L753-L763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.rotate" title="Link to this definition"></a></dt>
 <dd><p>Rotates TensorCollection.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14242,7 +14244,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.round">
-<span class="sig-name descname"><span class="pre">round</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L866-L876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.round" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">round</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L866-L876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.round" title="Link to this definition"></a></dt>
 <dd><p>Round all tensors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14259,13 +14261,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.symmetrized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.symmetrized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.symmetrized" title="Link to this definition"></a></dt>
 <dd><p>TensorCollection where all tensors are symmetrized.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.transform">
-<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L742-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L742-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.transform" title="Link to this definition"></a></dt>
 <dd><p>Transforms TensorCollection with a symmetry operation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14279,19 +14281,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.voigt">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.voigt" title="Link to this definition"></a></dt>
 <dd><p>TensorCollection where all tensors are in Voigt form.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.voigt_symmetrized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt_symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.voigt_symmetrized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt_symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.voigt_symmetrized" title="Link to this definition"></a></dt>
 <dd><p>TensorCollection where all tensors are voigt symmetrized.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.zeroed">
-<span class="sig-name descname"><span class="pre">zeroed</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L732-L740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.zeroed" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zeroed</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L732-L740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.zeroed" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>tol</strong> – Tolerance.</p>
@@ -14306,7 +14308,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorMapping">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TensorMapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><span class="pre">Tensor</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L1062-L1142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TensorMapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><span class="pre">Tensor</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L1062-L1142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableMapping</span></code></p>
 <p>Base class for tensor mappings, which function much like
 a dictionary, but use numpy routines to determine approximate
@@ -14331,13 +14333,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorMapping.items">
-<span class="sig-name descname"><span class="pre">items</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L1128-L1130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping.items" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">items</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L1128-L1130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping.items" title="Link to this definition"></a></dt>
 <dd><p>Items in mapping.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorMapping.values">
-<span class="sig-name descname"><span class="pre">values</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L1124-L1126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping.values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">values</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L1124-L1126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping.values" title="Link to this definition"></a></dt>
 <dd><p>Values in mapping.</p>
 </dd></dl>
 
@@ -14345,13 +14347,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.get_uvec">
-<span class="sig-name descname"><span class="pre">get_uvec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L1018-L1021"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.get_uvec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_uvec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L1018-L1021"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.get_uvec" title="Link to this definition"></a></dt>
 <dd><p>Get a unit vector parallel to input vector.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.symmetry_reduce">
-<span class="sig-name descname"><span class="pre">symmetry_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.tensors.TensorMapping" title="pymatgen.core.tensors.TensorMapping"><span class="pre">TensorMapping</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/tensors.py#L1024-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.symmetry_reduce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetry_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.tensors.TensorMapping" title="pymatgen.core.tensors.TensorMapping"><span class="pre">TensorMapping</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/tensors.py#L1024-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.symmetry_reduce" title="Link to this definition"></a></dt>
 <dd><p>Convert a list of tensors corresponding to a structure
 and returns a dictionary consisting of unique tensor keys with SymmOp
 values corresponding to transformations that will result in derivative
@@ -14381,7 +14383,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 either relaxation or molecular dynamics.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Trajectory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SitePropsType</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frame_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_positions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L36-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Trajectory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SitePropsType</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frame_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_positions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L36-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Trajectory of a geometry optimization or molecular dynamics simulation.</p>
 <p>Provides basic functions such as slicing trajectory, combining trajectories, and
@@ -14450,13 +14452,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L472-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L472-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Return the trajectory as a MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.extend">
-<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L355-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.extend" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L355-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.extend" title="Link to this definition"></a></dt>
 <dd><p>Append a trajectory to the current one.</p>
 <p>The lattice, coords, and all other properties are combined.</p>
 <dl class="field-list simple">
@@ -14468,7 +14470,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L551-L602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L551-L602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create trajectory from XDATCAR, vasprun.xml file, or ASE trajectory (.traj) file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14490,7 +14492,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.from_molecules">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L525-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L525-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_molecules" title="Link to this definition"></a></dt>
 <dd><p>Create trajectory from a list of molecules.</p>
 <p>Note: Assumes no atoms removed during simulation.</p>
 <dl class="field-list simple">
@@ -14508,7 +14510,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.from_structures">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L492-L523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L492-L523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_structures" title="Link to this definition"></a></dt>
 <dd><p>Create trajectory from a list of structures.</p>
 <p>Note: Assumes no atoms removed during simulation.</p>
 <dl class="field-list simple">
@@ -14528,7 +14530,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.get_molecule">
-<span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L298-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.get_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L298-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.get_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get molecule at specified index.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14542,7 +14544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.get_structure">
-<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L283-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.get_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L283-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get structure at specified index.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14556,7 +14558,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.to_displacements">
-<span class="sig-name descname"><span class="pre">to_displacements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L328-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_displacements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_displacements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L328-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_displacements" title="Link to this definition"></a></dt>
 <dd><p>Convert positions of trajectory into displacements between consecutive frames.</p>
 <p>base_positions and coords should both be in fractional coords. Does
 not work for absolute coords because the atoms are to be wrapped into the
@@ -14566,7 +14568,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.to_positions">
-<span class="sig-name descname"><span class="pre">to_positions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L313-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_positions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_positions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L313-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_positions" title="Link to this definition"></a></dt>
 <dd><p>Convert displacements between consecutive frames into positions.</p>
 <p>base_positions and coords should both be in fractional coords or
 absolute coords.</p>
@@ -14575,7 +14577,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.write_Xdatcar">
-<span class="sig-name descname"><span class="pre">write_Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'XDATCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/trajectory.py#L415-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.write_Xdatcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'XDATCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/trajectory.py#L415-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.write_Xdatcar" title="Link to this definition"></a></dt>
 <dd><p>Write to Xdatcar file.</p>
 <p>The supported kwargs are the same as those for the
 Xdatcar_from_structs.get_str method and are passed through directly.</p>
@@ -14610,7 +14612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ul>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ArrayWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L514-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ArrayWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L514-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></p>
 <p>Subclasses numpy.ndarray to attach a unit type. Typically, you should
 use the pre-defined unit type subclasses such as EnergyArray,
@@ -14630,7 +14632,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Override __new__.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.as_base_units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.as_base_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.as_base_units" title="Link to this definition"></a></dt>
 <dd><p>This ArrayWithUnit in base SI units, including derived units.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -14641,20 +14643,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.conversions">
-<span class="sig-name descname"><span class="pre">conversions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L694-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.conversions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">conversions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L694-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.conversions" title="Link to this definition"></a></dt>
 <dd><p>Get a string showing the available conversions.
 Useful tool in interactive mode.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.supported_units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supported_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.supported_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supported_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.supported_units" title="Link to this definition"></a></dt>
 <dd><p>Supported units for specific unit type.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L656-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L656-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.to" title="Link to this definition"></a></dt>
 <dd><p>Convert to a new unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14672,13 +14674,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.unit">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.unit" title="Link to this definition"></a></dt>
 <dd><p>The unit, e.g. “eV”.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.unit_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.unit_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.unit_type" title="Link to this definition"></a></dt>
 <dd><p>The type of unit. Energy, Charge, etc.</p>
 </dd></dl>
 
@@ -14686,7 +14688,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Charge">
-<span class="sig-name descname"><span class="pre">Charge</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='charge')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Charge</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='charge')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Charge" title="Link to this definition"></a></dt>
 <dd><p>A float with a charge unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14701,7 +14703,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Energy">
-<span class="sig-name descname"><span class="pre">Energy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='energy')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Energy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='energy')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Energy" title="Link to this definition"></a></dt>
 <dd><p>A float with an energy unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14715,7 +14717,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FloatWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L278-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FloatWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L278-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code></p>
 <p>Subclasses float to attach a unit type. Typically, you should use the
 pre-defined unit type subclasses such as Energy, Length, etc. instead of
@@ -14750,7 +14752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.as_base_units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.as_base_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.as_base_units" title="Link to this definition"></a></dt>
 <dd><p>This FloatWithUnit in base SI units, including derived units.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -14761,7 +14763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L455-L475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L455-L475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.from_str" title="Link to this definition"></a></dt>
 <dd><p>Convert string to FloatWithUnit.</p>
 <dl class="simple">
 <dt>Example usage:</dt><dd><p>Memory.from_str(“1. MB”).</p>
@@ -14771,13 +14773,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.supported_units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supported_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.supported_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supported_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.supported_units" title="Link to this definition"></a></dt>
 <dd><p>Supported units for specific unit type.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L477-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L477-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.to" title="Link to this definition"></a></dt>
 <dd><p>Convert to a new unit. Right now, only support
 1 to 1 mapping of units of each type.</p>
 <dl class="field-list simple">
@@ -14797,13 +14799,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.unit">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.unit" title="Link to this definition"></a></dt>
 <dd><p>The unit, e.g. “eV”.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.unit_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.unit_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.unit_type" title="Link to this definition"></a></dt>
 <dd><p>The type of unit. Energy, Charge, etc.</p>
 </dd></dl>
 
@@ -14811,7 +14813,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Length">
-<span class="sig-name descname"><span class="pre">Length</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='length')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Length" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Length</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='length')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Length" title="Link to this definition"></a></dt>
 <dd><p>A float with a length unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14826,7 +14828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Mass">
-<span class="sig-name descname"><span class="pre">Mass</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='mass')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Mass" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mass</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='mass')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Mass" title="Link to this definition"></a></dt>
 <dd><p>A float with a mass unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14841,7 +14843,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Memory">
-<span class="sig-name descname"><span class="pre">Memory</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='memory')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Memory" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Memory</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='memory')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Memory" title="Link to this definition"></a></dt>
 <dd><p>A float with a memory unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14856,7 +14858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Temp">
-<span class="sig-name descname"><span class="pre">Temp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='temperature')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Temp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='temperature')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Temp" title="Link to this definition"></a></dt>
 <dd><p>A float with a temperature unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14870,7 +14872,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Time">
-<span class="sig-name descname"><span class="pre">Time</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='time')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Time" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Time</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='time')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Time" title="Link to this definition"></a></dt>
 <dd><p>A float with a time unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14885,7 +14887,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.units.Unit">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L149-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L149-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code></p>
 <p>Represent a unit, e.g. “m” for meters, etc. Supports compound units.
 Only integer powers are supported.</p>
@@ -14900,7 +14902,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.Unit.as_base_units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.as_base_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.as_base_units" title="Link to this definition"></a></dt>
 <dd><p>Convert all units to base SI units, including derived units.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -14918,7 +14920,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.Unit.get_conversion_factor">
-<span class="sig-name descname"><span class="pre">get_conversion_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L253-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.get_conversion_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_conversion_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L253-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.get_conversion_factor" title="Link to this definition"></a></dt>
 <dd><p>Get the conversion factor between this unit and a new unit.
 Compound units are supported, but must have the same powers in each
 unit type.</p>
@@ -14933,14 +14935,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.core.units.UnitError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L145-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.UnitError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L145-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.UnitError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseException</span></code></p>
 <p>Exception class for unit errors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.units.obj_with_unit">
-<span class="sig-name descname"><span class="pre">obj_with_unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L788-L808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.obj_with_unit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">obj_with_unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L788-L808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.obj_with_unit" title="Link to this definition"></a></dt>
 <dd><p>Get a FloatWithUnit instance if obj is scalar, a dictionary of
 objects with units if obj is a dict, else an instance of
 ArrayWithUnit.</p>
@@ -14956,7 +14958,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.units.unitized">
-<span class="sig-name descname"><span class="pre">unitized</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/units.py#L811-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.unitized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unitized</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/units.py#L811-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.unitized" title="Link to this definition"></a></dt>
 <dd><p>Decorator to assign units to the output of a function. You can also
 use it to standardize the output units of a function that already returns
 a FloatWithUnit or ArrayWithUnit. For sequences, all values in the sequences
@@ -14982,7 +14984,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides class for XC correlation functional.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XcFunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py#L26-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XcFunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py#L26-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store information about the XC correlation functional.</p>
 <p>Client code usually creates the object by calling the class methods:</p>
@@ -15039,84 +15041,84 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc">
-<span class="sig-name descname"><span class="pre">abinitixc_to_libxc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{1:</span> <span class="pre">{'xc':</span> <span class="pre">LibxcFunc(name='LDA_XC_TETER93',</span> <span class="pre">kind='EXCHANGE_CORRELATION',</span> <span class="pre">family='LDA')},</span> <span class="pre">2:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_PZ',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">4:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_WIGNER',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">5:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_HL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">7:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_PW',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">11:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_PBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')},</span> <span class="pre">14:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_PBE_R',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')},</span> <span class="pre">15:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_RPBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">abinitixc_to_libxc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{1:</span> <span class="pre">{'xc':</span> <span class="pre">LibxcFunc(name='LDA_XC_TETER93',</span> <span class="pre">kind='EXCHANGE_CORRELATION',</span> <span class="pre">family='LDA')},</span> <span class="pre">2:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_PZ',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">4:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_WIGNER',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">5:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_HL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">7:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_PW',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">11:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_PBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')},</span> <span class="pre">14:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_PBE_R',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')},</span> <span class="pre">15:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_RPBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.aliases">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aliases</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py#L154-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.aliases" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aliases</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py#L154-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.aliases" title="Link to this definition"></a></dt>
 <dd><p>List of registered names.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py#L217-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py#L217-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Serialize to MSONable dict representation e.g. to write to disk as JSON.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.asxc">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">asxc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py#L159-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.asxc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">asxc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py#L159-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.asxc" title="Link to this definition"></a></dt>
 <dd><p>Convert to XcFunc.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.defined_aliases">
-<span class="sig-name descname"><span class="pre">defined_aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.type_name" title="pymatgen.core.xcfunc.XcFunc.type_name"><span class="pre">type_name</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{(LibxcFunc(name='GGA_X_AM05',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_AM05',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'AM05'),</span> <span class="pre">(LibxcFunc(name='GGA_X_B88',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_LYP',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'BLYP'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PBE'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE_R',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'revPBE'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE_SOL',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE_SOL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PBEsol'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PW91',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PW91',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PW91'),</span> <span class="pre">(LibxcFunc(name='GGA_X_RPBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'RPBE'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_GL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'GL'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_HL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'HL'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PW',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PW'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PW_MOD',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PW_MOD'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PZ',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PZ'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_VWN',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'VWN'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_WIGNER',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'W')}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.defined_aliases" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">defined_aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.type_name" title="pymatgen.core.xcfunc.XcFunc.type_name"><span class="pre">type_name</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{(LibxcFunc(name='GGA_X_AM05',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_AM05',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'AM05'),</span> <span class="pre">(LibxcFunc(name='GGA_X_B88',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_LYP',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'BLYP'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PBE'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE_R',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'revPBE'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE_SOL',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE_SOL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PBEsol'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PW91',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PW91',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PW91'),</span> <span class="pre">(LibxcFunc(name='GGA_X_RPBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'RPBE'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_GL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'GL'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_HL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'HL'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PW',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PW'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PW_MOD',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PW_MOD'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PZ',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PZ'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_VWN',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'VWN'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_WIGNER',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'W')}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.defined_aliases" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_abinit_ixc">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_abinit_ixc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ixc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py#L168-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_abinit_ixc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_abinit_ixc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ixc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py#L168-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_abinit_ixc" title="Link to this definition"></a></dt>
 <dd><p>Build the object from Abinit ixc (integer).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py#L231-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py#L231-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Deserialize from MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_name">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py#L190-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py#L190-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_name" title="Link to this definition"></a></dt>
 <dd><p>Build the object from one of the registered names.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_type_name">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_type_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">typ</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py#L195-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_type_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_type_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">typ</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py#L195-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_type_name" title="Link to this definition"></a></dt>
 <dd><p>Build the object from (type, name).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.name">
-<span class="sig-name descname"><span class="pre">name</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.name" title="Link to this definition"></a></dt>
 <dd><p>The name of the functional. If the functional is not found in the aliases,
 the string has the form X_NAME+C_NAME.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type">
-<span class="sig-name descname"><span class="pre">type</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type" title="Link to this definition"></a></dt>
 <dd><p>The type of the functional.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type_name">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LDA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py#L77-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LDA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py#L77-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Type and name of the XcFunc.</p>
 <p>Create new instance of type_name(type, name)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type_name.name">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name.name" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type_name.type">
-<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LDA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name.type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LDA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name.type" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -15124,7 +15126,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.xcf">
-<span class="sig-name descname"><span class="pre">xcf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/libxcfunc.py#L34-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.xcf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xcf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/libxcfunc.py#L34-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.xcf" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><code class="xref py py-class docutils literal notranslate"><span class="pre">LibxcFunc</span></code></a></p>
 </dd></dl>
 
diff --git a/docs/pymatgen.electronic_structure.html b/docs/pymatgen.electronic_structure.html
index 9c7ba7de5af..fbfab487714 100644
--- a/docs/pymatgen.electronic_structure.html
+++ b/docs/pymatgen.electronic_structure.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.electronic_structure package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.electronic_structure package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.electronic_structure.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -466,7 +468,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to define things related to band structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L154-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L154-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <dl class="simple">
 <dt>Generic band structure data, defined by a list of Kpoints</dt><dd><p>and corresponding energies for each of them.</p>
@@ -474,7 +476,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.kpoints" title="Link to this definition"></a></dt>
 <dd><p>Kpoints in the band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -485,7 +487,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec">
-<span class="sig-name descname"><span class="pre">lattice_rec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice_rec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec" title="Link to this definition"></a></dt>
 <dd><p>The reciprocal lattice of the band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -496,7 +498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -507,7 +509,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Whether the band structure is spin-polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -518,7 +520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.bands">
-<span class="sig-name descname"><span class="pre">bands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.bands" title="Link to this definition"></a></dt>
 <dd><p>The energy eigenvalues. Note that the use of an
 array is necessary for computational and memory efficiency due to the large
 amount of numerical data. The indices of the array are (band_index, kpoint_index).</p>
@@ -531,7 +533,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands">
-<span class="sig-name descname"><span class="pre">nb_bands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nb_bands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands" title="Link to this definition"></a></dt>
 <dd><p>The number of bands in the band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -542,7 +544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.structure" title="Link to this definition"></a></dt>
 <dd><p>The structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -553,7 +555,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.projections">
-<span class="sig-name descname"><span class="pre">projections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.projections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.projections" title="Link to this definition"></a></dt>
 <dd><p>The projections. Note that the use of an
 array is necessary for computational and memory efficiency due to the large
 amount of numerical data. The indices of the array are (band_index, kpoint_index,
@@ -593,13 +595,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L566-L608"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L566-L608"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of BandStructure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L610-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L610-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create from a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -613,7 +615,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_old_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L659-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_old_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L659-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – A dict with all data for a BandStructure object.</p>
@@ -626,7 +628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap">
-<span class="sig-name descname"><span class="pre">get_band_gap</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L441-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_gap</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L441-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap" title="Link to this definition"></a></dt>
 <dd><p>Get band gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -642,7 +644,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm">
-<span class="sig-name descname"><span class="pre">get_cbm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L375-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cbm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L375-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm" title="Link to this definition"></a></dt>
 <dd><p>Get data about the conduction band minimum (CBM).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -672,7 +674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap">
-<span class="sig-name descname"><span class="pre">get_direct_band_gap</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L504-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_direct_band_gap</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L504-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap" title="Link to this definition"></a></dt>
 <dd><p>Get the direct band gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -686,7 +688,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict">
-<span class="sig-name descname"><span class="pre">get_direct_band_gap_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L475-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_direct_band_gap_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L475-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict" title="Link to this definition"></a></dt>
 <dd><p>Get information about the direct band gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -704,7 +706,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy">
-<span class="sig-name descname"><span class="pre">get_kpoint_degeneracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L547-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_kpoint_degeneracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L547-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy" title="Link to this definition"></a></dt>
 <dd><p>Get degeneracy of a given kpoint based on structure symmetry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -725,7 +727,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements">
-<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L239-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L239-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements" title="Link to this definition"></a></dt>
 <dd><p>Get projections on elements.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -744,7 +746,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals">
-<span class="sig-name descname"><span class="pre">get_projections_on_elements_and_orbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_orb_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L260-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projections_on_elements_and_orbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_orb_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L260-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals" title="Link to this definition"></a></dt>
 <dd><p>Get projections on elements and specific orbitals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -768,7 +770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints">
-<span class="sig-name descname"><span class="pre">get_sym_eq_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L516-L545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sym_eq_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L516-L545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints" title="Link to this definition"></a></dt>
 <dd><p>Get unique symmetrically equivalent Kpoints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -789,7 +791,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm">
-<span class="sig-name descname"><span class="pre">get_vbm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L308-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vbm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L308-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm" title="Link to this definition"></a></dt>
 <dd><p>Get data about the valence band maximum (VBM).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -820,7 +822,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.is_metal">
-<span class="sig-name descname"><span class="pre">is_metal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L295-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_metal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L295-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_metal" title="Link to this definition"></a></dt>
 <dd><p>Check if the band structure indicates a metal,
 by looking at if the fermi level crosses a band.</p>
 <dl class="field-list simple">
@@ -837,7 +839,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L703-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L703-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">BandStructure</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store band structures along selected (symmetry) lines in the Brillouin zone.
 We call the different symmetry lines (ex: \Gamma to Z) “branches”.</p>
@@ -869,7 +871,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor">
-<span class="sig-name descname"><span class="pre">apply_scissor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_band_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L840-L893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_scissor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_band_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L840-L893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor" title="Link to this definition"></a></dt>
 <dd><p>Apply a scissor operator (shift of the CBM) to fit the given band gap.
 If it’s a metal, we look for the band crossing the Fermi level
 and shift this one up. This will not work all the time for metals!</p>
@@ -888,13 +890,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L895-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L895-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of BandStructureSymmLine.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch">
-<span class="sig-name descname"><span class="pre">get_branch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L815-L838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_branch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L815-L838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get what branch(es) is the kpoint. It takes into account the</dt><dd><p>fact that one kpoint (e.g., Gamma) can be in several branches.</p>
 </dd>
@@ -915,7 +917,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints">
-<span class="sig-name descname"><span class="pre">get_equivalent_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L791-L813"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equivalent_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L791-L813"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints" title="Link to this definition"></a></dt>
 <dd><p>Get kpoint indices equivalent (having the same coords) to the given one.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -936,7 +938,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L35-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L35-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A kpoint defined with a lattice and frac or Cartesian coordinates,
 similar to the Site object in pymatgen.core.structure.</p>
@@ -956,43 +958,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.a">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.a" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.a" title="Link to this definition"></a></dt>
 <dd><p>Fractional a coordinate of the kpoint.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L124-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L124-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of the kpoint.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.b">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.b" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.b" title="Link to this definition"></a></dt>
 <dd><p>Fractional b coordinate of the kpoint.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.c">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.c" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.c" title="Link to this definition"></a></dt>
 <dd><p>Fractional c coordinate of the kpoint.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords" title="Link to this definition"></a></dt>
 <dd><p>The Cartesian coordinates of the kpoint as a NumPy array.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords" title="Link to this definition"></a></dt>
 <dd><p>The fractional coordinates of the kpoint as a NumPy array.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L135-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L135-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create from a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1006,13 +1008,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.label">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.label" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.label" title="Link to this definition"></a></dt>
 <dd><p>The label associated with the kpoint.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.lattice" title="Link to this definition"></a></dt>
 <dd><p>The lattice associated with the kpoint, as a Lattice object.</p>
 </dd></dl>
 
@@ -1020,7 +1022,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L902-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L902-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><code class="xref py py-class docutils literal notranslate"><span class="pre">BandStructureSymmLine</span></code></a></p>
 <p>LOBSTER subclass of BandStructure with customized functions.</p>
 <dl class="field-list simple">
@@ -1051,13 +1053,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L905-L946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L905-L946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of BandStructureSymmLine.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L948-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L948-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – All data for a LobsterBandStructureSymmLine object.</p>
@@ -1070,7 +1072,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_old_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L987-L1021"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_old_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L987-L1021"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – All data for a LobsterBandStructureSymmLine object.</p>
@@ -1083,7 +1085,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements">
-<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L1023-L1040"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L1023-L1040"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements" title="Link to this definition"></a></dt>
 <dd><p>Get projections on elements. It sums over all available orbitals
 for each element.</p>
 <dl class="field-list simple">
@@ -1103,7 +1105,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals">
-<span class="sig-name descname"><span class="pre">get_projections_on_elements_and_orbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_orb_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L1042-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projections_on_elements_and_orbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_orb_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L1042-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals" title="Link to this definition"></a></dt>
 <dd><p>Get projections on elements and specific orbitals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1126,7 +1128,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure">
-<span class="sig-name descname"><span class="pre">get_reconstructed_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/bandstructure.py#L1094-L1154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reconstructed_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/bandstructure.py#L1094-L1154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure" title="Link to this definition"></a></dt>
 <dt class="sig sig-object py">
 <span class="sig-name descname"><span class="pre">get_reconstructed_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></span></dt>
 <dd><p>Merge multiple BandStructure(SymmLine) objects to a single one.</p>
@@ -1163,7 +1165,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Computer Physics Communications, 175, 67-71</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_steps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">intrans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_partial</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">carrier_conc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_bands</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi_surface_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L711-L2155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_steps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">intrans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_partial</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">carrier_conc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_bands</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi_surface_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L711-L2155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store all the data from a boltztrap run.</p>
 <p>Constructor taking directly all the data generated by BoltzTraP. You
@@ -1251,13 +1253,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1993-L2015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1993-L2015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">check_acc_bzt_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sbs_bz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sbs_ref</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_thr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.03,</span> <span class="pre">0.03)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L894-L959"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">check_acc_bzt_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sbs_bz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sbs_ref</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_thr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.03,</span> <span class="pre">0.03)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L894-L959"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands" title="Link to this definition"></a></dt>
 <dd><p>Compare sbs_bz BandStructureSymmLine calculated with boltztrap with
 the sbs_ref BandStructureSymmLine as reference (from MP for
 instance), computing correlation and energy difference for eight bands
@@ -1290,7 +1292,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L2017-L2155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L2017-L2155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>data</strong> – Dict representation.</p>
@@ -1303,7 +1305,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1947-L1991"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1947-L1991"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files" title="Link to this definition"></a></dt>
 <dd><p>Get a BoltztrapAnalyzer object from a set of files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1320,7 +1322,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass">
-<span class="sig-name descname"><span class="pre">get_average_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1226-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_average_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1226-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass" title="Link to this definition"></a></dt>
 <dd><p>Get the average effective mass tensor. We call it average because
 it takes into account all the bands
 and regions in the Brillouin zone. This is different than the standard
@@ -1374,7 +1376,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration">
-<span class="sig-name descname"><span class="pre">get_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1645-L1653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1645-L1653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration" title="Link to this definition"></a></dt>
 <dd><p>Get the carrier concentration (in cm^-3).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1390,7 +1392,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos">
-<span class="sig-name descname"><span class="pre">get_complete_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">analyzer_for_second_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1579-L1633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_complete_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">analyzer_for_second_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1579-L1633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos" title="Link to this definition"></a></dt>
 <dd><p>Get a CompleteDos object with the DOS from the interpolated projected band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1418,7 +1420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor">
-<span class="sig-name descname"><span class="pre">get_complexity_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tensor'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1362-L1425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_complexity_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tensor'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1362-L1425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor" title="Link to this definition"></a></dt>
 <dd><p>Fermi surface complexity factor respect to calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
 from ab initio band structure calculations.
@@ -1452,7 +1454,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity">
-<span class="sig-name descname"><span class="pre">get_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L992-L1025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L992-L1025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Get the conductivity (1/Ohm*m) in either a full 3x3 tensor
 form, as 3 eigenvalues, or as the average value
 (trace/3.0) If doping_levels=True, the results are given at
@@ -1495,7 +1497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme">
-<span class="sig-name descname"><span class="pre">get_extreme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_prop</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotropy_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_average</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1427-L1534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_extreme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_prop</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotropy_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_average</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1427-L1534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme" title="Link to this definition"></a></dt>
 <dd><p>Use eigenvalues over a range of carriers, temperatures, and doping levels, to estimate the “best”
 value that can be achieved for the given target_property. Note that
 this method searches the doping dict only, not the full mu dict.</p>
@@ -1523,7 +1525,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration">
-<span class="sig-name descname"><span class="pre">get_hall_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1655-L1673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hall_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1655-L1673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration" title="Link to this definition"></a></dt>
 <dd><p>Get the Hall carrier concentration (in cm^-3). This is the trace of
 the Hall tensor (see BoltzTraP source code) Hall carrier concentration
 are not always exactly the same than carrier concentration.</p>
@@ -1541,7 +1543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds">
-<span class="sig-name descname"><span class="pre">get_mu_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1635-L1643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mu_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1635-L1643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>temp</strong> – Temperature.</p>
@@ -1554,7 +1556,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor">
-<span class="sig-name descname"><span class="pre">get_power_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1027-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_power_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1027-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor" title="Link to this definition"></a></dt>
 <dd><p>Get the power factor (Seebeck^2 * conductivity) in units
 microW/(m*K^2) in either a full 3x3 tensor form,
 as 3 eigenvalues, or as the average value (trace/3.0) If
@@ -1598,7 +1600,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck">
-<span class="sig-name descname"><span class="pre">get_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L961-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L961-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck" title="Link to this definition"></a></dt>
 <dd><p>Get the seebeck coefficient (microV/K) in either a
 full 3x3 tensor form, as 3 eigenvalues, or as the average value
 (trace/3.0) If doping_levels=True, the results are given at
@@ -1639,7 +1641,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass">
-<span class="sig-name descname"><span class="pre">get_seebeck_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1304-L1360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_seebeck_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1304-L1360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass" title="Link to this definition"></a></dt>
 <dd><p>Seebeck effective mass calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
 from ab initio band structure calculations.
@@ -1673,7 +1675,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands">
-<span class="sig-name descname"><span class="pre">get_symm_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L840-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symm_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L840-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands" title="Link to this definition"></a></dt>
 <dd><p>Useful to read bands from BoltzTraP output and get a BandStructureSymmLine object
 comparable with that one from a DFT calculation (if the same kpt_line is
 provided). Default kpt_line and labels_dict is the standard path of high symmetry
@@ -1685,7 +1687,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity">
-<span class="sig-name descname"><span class="pre">get_thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_el</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1089-L1152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_el</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1089-L1152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Get the electronic part of the thermal conductivity in either a
 full 3x3 tensor form,
 as 3 eigenvalues, or as the average value (trace/3.0) If
@@ -1730,7 +1732,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt">
-<span class="sig-name descname"><span class="pre">get_zt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1154-L1224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_zt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1154-L1224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt" title="Link to this definition"></a></dt>
 <dd><p>Get the ZT coefficient (S^2*cond*T/thermal cond) in either a full
 3x3 tensor form,
 as 3 eigenvalues, or as the average value (trace/3.0) If
@@ -1775,7 +1777,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_cond_and_hall</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1814-L1945"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_cond_and_hall</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1814-L1945"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall" title="Link to this definition"></a></dt>
 <dd><p>Parse the conductivity and Hall tensors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1794,7 +1796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1778-L1796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1778-L1796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans" title="Link to this definition"></a></dt>
 <dd><p>Parse boltztrap.intrans mainly to extract the value of scissor applied
 to the bands or some other inputs.</p>
 <dl class="field-list simple">
@@ -1812,7 +1814,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_outputtrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1675-L1701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_outputtrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1675-L1701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans" title="Link to this definition"></a></dt>
 <dd><p>Parse .outputtrans file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1826,7 +1828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1798-L1812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1798-L1812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct" title="Link to this definition"></a></dt>
 <dd><p>Parse boltztrap.struct file (only the volume).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1843,7 +1845,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trim_dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L1703-L1776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trim_dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L1703-L1776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos" title="Link to this definition"></a></dt>
 <dd><p>Parse .transdos (total DOS) and .transdos_x_y (partial DOS) files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1864,7 +1866,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L705-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L705-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for boltztrap.
 Raised when the boltztrap gives an error.</p>
@@ -1872,7 +1874,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HISTO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BOLTZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauexp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">soc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_span_around_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scissor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tgrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L61-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HISTO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BOLTZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauexp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">soc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_span_around_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scissor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tgrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L61-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This class is used to run BoltzTraP on a band structure object.</p>
 <dl class="field-list simple">
@@ -1947,25 +1949,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L677-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L677-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/boltztrap.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/boltztrap.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs" title="Link to this definition"></a></dt>
 <dd><p>The BandStructure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/boltztrap.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/boltztrap.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">150</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_egrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L520-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">150</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_egrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L520-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run" title="Link to this definition"></a></dt>
 <dd><p>Write inputs (optional), run BoltzTraP, and ensure
 convergence (optional).</p>
 <dl class="field-list simple">
@@ -1989,7 +1991,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def">
-<span class="sig-name descname"><span class="pre">write_def</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L336-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_def</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L336-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def" title="Link to this definition"></a></dt>
 <dd><p>Write the def to an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2000,7 +2002,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy">
-<span class="sig-name descname"><span class="pre">write_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L252-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L252-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy" title="Link to this definition"></a></dt>
 <dd><p>Write the energy to an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2011,7 +2013,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L499-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L499-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input" title="Link to this definition"></a></dt>
 <dd><p>Write the input files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2022,7 +2024,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans">
-<span class="sig-name descname"><span class="pre">write_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L422-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L422-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans" title="Link to this definition"></a></dt>
 <dd><p>Write the intrans to an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2033,7 +2035,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj">
-<span class="sig-name descname"><span class="pre">write_proj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file_proj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L365-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_proj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file_proj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L365-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj" title="Link to this definition"></a></dt>
 <dd><p>Write the projections to an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2047,7 +2049,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct">
-<span class="sig-name descname"><span class="pre">write_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L305-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L305-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct" title="Link to this definition"></a></dt>
 <dd><p>Write the structure to an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2060,7 +2062,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.compare_sym_bands">
-<span class="sig-name descname"><span class="pre">compare_sym_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bands_ref_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L2205-L2266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.compare_sym_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compare_sym_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bands_ref_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L2205-L2266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.compare_sym_bands" title="Link to this definition"></a></dt>
 <dd><p>Compute the mean of correlation between bzt and vasp bandstructure on
 sym line, for all bands and locally (for each branches) the difference
 squared (%) if nb is specified.</p>
@@ -2068,7 +2070,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.eta_from_seebeck">
-<span class="sig-name descname"><span class="pre">eta_from_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L2286-L2293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.eta_from_seebeck" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eta_from_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L2286-L2293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.eta_from_seebeck" title="Link to this definition"></a></dt>
 <dd><p>It takes a value of seebeck and adjusts the analytic seebeck until it’s equal.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2082,7 +2084,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.read_cube_file">
-<span class="sig-name descname"><span class="pre">read_cube_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L2158-L2202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.read_cube_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cube_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L2158-L2202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.read_cube_file" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>filename</strong> – Cube filename.</p>
@@ -2095,14 +2097,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr">
-<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L2296-L2309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L2296-L2309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr" title="Link to this definition"></a></dt>
 <dd><p>Calculate seebeck effective mass at a certain carrier concentration
 eta in kB*T units, n in cm-3, T in K, returns mass in m0 units.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr">
-<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_seebeck_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L2312-L2318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_seebeck_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L2312-L2318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr" title="Link to this definition"></a></dt>
 <dd><p>Find the chemical potential where analytic and calculated seebeck are identical
 and then calculate the seebeck effective mass at that chemical potential and
 a certain carrier concentration n.</p>
@@ -2110,7 +2112,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_spb">
-<span class="sig-name descname"><span class="pre">seebeck_spb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/boltztrap.py#L2269-L2283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_spb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seebeck_spb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/boltztrap.py#L2269-L2283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_spb" title="Link to this definition"></a></dt>
 <dd><p>Seebeck analytic formula in the single parabolic model.</p>
 </dd></dl>
 
@@ -2135,7 +2137,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L55-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L55-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic COHP object.</p>
 <dl class="field-list simple">
@@ -2153,19 +2155,19 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L113-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L113-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of COHP.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L217-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L217-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate Cohp from a dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.get_cohp">
-<span class="sig-name descname"><span class="pre">get_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpinLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L129-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpinLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L129-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_cohp" title="Link to this definition"></a></dt>
 <dd><p>Get the COHP or ICOHP for a particular spin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2186,13 +2188,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.get_icohp">
-<span class="sig-name descname"><span class="pre">get_icohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpinLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L156-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_icohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_icohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpinLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L156-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_icohp" title="Link to this definition"></a></dt>
 <dd><p>Convenient wrapper to get the ICOHP for a particular spin.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.get_interpolated_value">
-<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L163-L182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_interpolated_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L163-L182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_interpolated_value" title="Link to this definition"></a></dt>
 <dd><p>Get the interpolated COHP for a particular energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2206,7 +2208,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi">
-<span class="sig-name descname"><span class="pre">has_antibnd_states_below_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpinLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L184-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_antibnd_states_below_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpinLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L184-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi" title="Link to this definition"></a></dt>
 <dd><p>Get dict of antibonding states below the Fermi level for the spin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2222,12 +2224,12 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteCohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">avg_cohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orb_res_cohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L233-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteCohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">avg_cohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orb_res_cohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L233-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><code class="xref py py-class docutils literal notranslate"><span class="pre">Cohp</span></code></a></p>
 <p>A wrapper that defines an average COHP, and individual COHPs.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.are_coops">
-<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_coops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_coops" title="Link to this definition"></a></dt>
 <dd><p>Whether the object consists of COOPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2238,7 +2240,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.are_cobis">
-<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_cobis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_cobis" title="Link to this definition"></a></dt>
 <dd><p>Whether the object consists of COBIs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2249,7 +2251,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2260,7 +2262,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.energies" title="Link to this definition"></a></dt>
 <dd><p>Sequence of energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2271,7 +2273,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure associated with the COHPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2282,7 +2284,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.cohp">
-<span class="sig-name descname"><span class="pre">cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.cohp" title="Link to this definition"></a></dt>
 <dd><p>The average COHP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2293,7 +2295,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.icohp">
-<span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.icohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.icohp" title="Link to this definition"></a></dt>
 <dd><p>The average ICOHP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2304,7 +2306,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.all_cohps">
-<span class="sig-name descname"><span class="pre">all_cohps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.all_cohps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_cohps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.all_cohps" title="Link to this definition"></a></dt>
 <dd><p>COHPs for individual bonds of the form {label: COHP}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2315,7 +2317,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.orb_res_cohp">
-<span class="sig-name descname"><span class="pre">orb_res_cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.orb_res_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orb_res_cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.orb_res_cohp" title="Link to this definition"></a></dt>
 <dd><p>Orbital-resolved COHPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2348,20 +2350,20 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L312-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L312-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of CompleteCohp.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L611-L727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L611-L727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get CompleteCohp object from a dict representation.</p>
 <p>TODO: Clean this up.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LMTO'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LOBSTER'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L729-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LMTO'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LOBSTER'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L729-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create CompleteCohp from an output file of a COHP calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2387,7 +2389,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label">
-<span class="sig-name descname"><span class="pre">get_cohp_by_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L366-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cohp_by_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L366-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label" title="Link to this definition"></a></dt>
 <dd><p>Get specific Cohp by the label, to simplify plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2404,7 +2406,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp">
-<span class="sig-name descname"><span class="pre">get_orbital_resolved_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L538-L609"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orbital_resolved_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L538-L609"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp" title="Link to this definition"></a></dt>
 <dd><p>Get orbital-resolved COHP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2433,7 +2435,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list">
-<span class="sig-name descname"><span class="pre">get_summed_cohp_by_label_and_orbital_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L470-L536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summed_cohp_by_label_and_orbital_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L470-L536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list" title="Link to this definition"></a></dt>
 <dd><p>Get a Cohp object that includes a summed COHP divided by divisor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2453,7 +2455,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list">
-<span class="sig-name descname"><span class="pre">get_summed_cohp_by_label_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L410-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summed_cohp_by_label_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L410-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list" title="Link to this definition"></a></dt>
 <dd><p>Get a Cohp object that includes a summed COHP divided by divisor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2473,12 +2475,12 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcohpCollection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_atom1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_atom2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_translation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_orb_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icohp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'orbitals'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L1117-L1384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcohpCollection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_atom1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_atom2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_translation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_orb_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icohp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'orbitals'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L1117-L1384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Collection of IcohpValues.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.are_coops">
-<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_coops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_coops" title="Link to this definition"></a></dt>
 <dd><p>Whether these are ICOOPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2489,7 +2491,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis">
-<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis" title="Link to this definition"></a></dt>
 <dd><p>Whether these are ICOOPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2500,7 +2502,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Whether the calculation is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2530,19 +2532,19 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_cobis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_cobis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Whether this is COBI.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id1">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_coops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_coops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd><p>Whether this is COOP.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.extremum_icohpvalue">
-<span class="sig-name descname"><span class="pre">extremum_icohpvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L1333-L1369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.extremum_icohpvalue" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extremum_icohpvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L1333-L1369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.extremum_icohpvalue" title="Link to this definition"></a></dt>
 <dd><p>Get ICOHP/ICOOP of the strongest bond.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2561,7 +2563,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label">
-<span class="sig-name descname"><span class="pre">get_icohp_by_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">Spin.up</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L1191-L1223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_icohp_by_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">Spin.up</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L1191-L1223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label" title="Link to this definition"></a></dt>
 <dd><p>Get an ICOHP value for a certain bond indicated by the label.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2586,7 +2588,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths">
-<span class="sig-name descname"><span class="pre">get_icohp_dict_by_bondlengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">minbondlength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxbondlength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="pymatgen.electronic_structure.cohp.IcohpValue"><span class="pre">IcohpValue</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L1259-L1277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_icohp_dict_by_bondlengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">minbondlength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxbondlength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="pymatgen.electronic_structure.cohp.IcohpValue"><span class="pre">IcohpValue</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L1259-L1277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths" title="Link to this definition"></a></dt>
 <dd><p>Get IcohpValues within certain bond length range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2606,7 +2608,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site">
-<span class="sig-name descname"><span class="pre">get_icohp_dict_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minsummedicohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxsummedicohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minbondlength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxbondlength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="pymatgen.electronic_structure.cohp.IcohpValue"><span class="pre">IcohpValue</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L1279-L1331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_icohp_dict_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minsummedicohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxsummedicohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minbondlength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxbondlength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="pymatgen.electronic_structure.cohp.IcohpValue"><span class="pre">IcohpValue</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L1279-L1331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site" title="Link to this definition"></a></dt>
 <dd><p>Get IcohpValues for a certain site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2630,7 +2632,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list">
-<span class="sig-name descname"><span class="pre">get_summed_icohp_by_label_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L1225-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summed_icohp_by_label_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L1225-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list" title="Link to this definition"></a></dt>
 <dd><p>Get the sum of ICOHP values.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2655,7 +2657,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id2">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Whether this is spin polarized.</p>
 </dd></dl>
 
@@ -2663,12 +2665,12 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcohpValue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icohp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'orbitals'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L928-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcohpValue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icohp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'orbitals'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L928-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Information for an ICOHP or ICOOP value.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies" title="Link to this definition"></a></dt>
 <dd><p>Energy values for the COHP/ICOHP/COOP/ICOOP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2679,7 +2681,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.densities">
-<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.densities" title="Link to this definition"></a></dt>
 <dd><p>Density of states for the COHP/ICOHP/COOP/ICOOP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2690,7 +2692,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.energies_are_cartesian">
-<span class="sig-name descname"><span class="pre">energies_are_cartesian</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies_are_cartesian" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies_are_cartesian</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies_are_cartesian" title="Link to this definition"></a></dt>
 <dd><p>Whether the energies are cartesian.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2701,7 +2703,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.are_coops">
-<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_coops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_coops" title="Link to this definition"></a></dt>
 <dd><p>Whether the object is COOP/ICOOP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2712,7 +2714,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.are_cobis">
-<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_cobis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_cobis" title="Link to this definition"></a></dt>
 <dd><p>Whether the object is COBIS/ICOBIS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2723,7 +2725,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.icohp">
-<span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohp" title="Link to this definition"></a></dt>
 <dd><p>The ICOHP/COHP values, whose keys are Spin.up and Spin.down.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2734,7 +2736,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp">
-<span class="sig-name descname"><span class="pre">summed_icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">summed_icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp" title="Link to this definition"></a></dt>
 <dd><p>The summed ICOHP/COHP values.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2745,7 +2747,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.num_bonds">
-<span class="sig-name descname"><span class="pre">num_bonds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.num_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">num_bonds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.num_bonds" title="Link to this definition"></a></dt>
 <dd><p>The number of bonds used for the average COHP (for LOBSTER versions &lt;3.0).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2782,7 +2784,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="id3">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_cobis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_cobis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd><p>Whether these are ICOBIs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2793,7 +2795,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id4">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_coops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_coops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd><p>Whether these are ICOOPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2804,7 +2806,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id5">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd><p>Dict with ICOHPs for spin up and spin down.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2818,7 +2820,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue">
-<span class="sig-name descname"><span class="pre">icohpvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L1045-L1056"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">icohpvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L1045-L1056"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>spin</strong> – Spin.up or Spin.down.</p>
@@ -2834,7 +2836,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue_orbital">
-<span class="sig-name descname"><span class="pre">icohpvalue_orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L1058-L1079"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue_orbital" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">icohpvalue_orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L1058-L1079"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue_orbital" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2853,7 +2855,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Whether this is a spin polarized calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2864,7 +2866,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id6">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_bonds</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_bonds</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd><p>The number of bonds for which the ICOHP value is an average.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2875,7 +2877,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id7">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summed_icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summed_icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd><p>Summed ICOHPs of both spin channels if spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2889,7 +2891,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summed_orbital_icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summed_orbital_icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp" title="Link to this definition"></a></dt>
 <dd><p>Summed orbital-resolved ICOHPs of both spin channels if spin-polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2905,7 +2907,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range">
-<span class="sig-name descname"><span class="pre">get_integrated_cohp_in_energy_range</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_E_Fermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/cohp.py#L1387-L1482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_integrated_cohp_in_energy_range</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_E_Fermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/cohp.py#L1387-L1482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range" title="Link to this definition"></a></dt>
 <dd><p>Integrate CompleteCohps which include data of integrated COHPs (ICOHPs).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2941,7 +2943,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 including Spin, Orbital and Magmom.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MagMomentLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L87-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MagMomentLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L87-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>In active development. Use with caution, feedback is appreciated.</p>
 <p>Class to handle magnetic moments. Define the magnetic moment of a
@@ -2999,7 +3001,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.are_collinear">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">MagMomentLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L423-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.are_collinear" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">MagMomentLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L423-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.are_collinear" title="Link to this definition"></a></dt>
 <dd><p>Check if a list of magnetic moments are collinear with each other.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3013,7 +3015,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_global_moment_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">global_moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MagMomentLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L210-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_global_moment_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">global_moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MagMomentLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L210-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis" title="Link to this definition"></a></dt>
 <dd><p>Initialize Magmom from a given global magnetic moment,
 i.e. magnetic moment with saxis=(0, 0, 1), and provided saxis.</p>
 <p>Method is useful if you do not know the components of your
@@ -3030,7 +3032,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L449-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L449-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes" title="Link to this definition"></a></dt>
 <dd><p>Obtain a Magmom object from a magnetic moment provided
 relative to crystal axes.</p>
 <p>Used for obtaining moments from magCIF file.</p>
@@ -3049,7 +3051,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis">
-<span class="sig-name descname"><span class="pre">get_00t_magmom_with_xyz_saxis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L322-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_00t_magmom_with_xyz_saxis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L322-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis" title="Link to this definition"></a></dt>
 <dd><p>For internal implementation reasons, the non-collinear calculations
 in VASP prefer the following.</p>
 <blockquote>
@@ -3081,7 +3083,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_consistent_set_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">MagMomentLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L378-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_consistent_set_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">MagMomentLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L378-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis" title="Link to this definition"></a></dt>
 <dd><p>Ensure magmoms use the same spin axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3101,7 +3103,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_moment">
-<span class="sig-name descname"><span class="pre">get_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L229-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L229-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment" title="Link to this definition"></a></dt>
 <dd><p>Get magnetic moment relative to a given spin quantization axis.
 If no axis is provided, moment will be given relative to the
 Magmom’s internal spin quantization axis, i.e. equivalent to
@@ -3118,7 +3120,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes">
-<span class="sig-name descname"><span class="pre">get_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Vector3D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L474-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Vector3D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L474-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes" title="Link to this definition"></a></dt>
 <dd><p>If scalar magmoms, moments will be given arbitrarily along z.</p>
 <p>Used for writing moments to magCIF file.</p>
 <dl class="field-list simple">
@@ -3133,7 +3135,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_suggested_saxis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_suggested_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">MagMomentLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L397-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_suggested_saxis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_suggested_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">MagMomentLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L397-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_suggested_saxis" title="Link to this definition"></a></dt>
 <dd><p>Get a suggested spin axis for magmoms, taking the largest magnetic
 moment as the reference. For calculations with collinear spins,
 this would give a sensible saxis for a NCL calculation.</p>
@@ -3149,7 +3151,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis">
-<span class="sig-name descname"><span class="pre">get_xyz_magmom_with_001_saxis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L313-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_xyz_magmom_with_001_saxis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L313-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis" title="Link to this definition"></a></dt>
 <dd><p>Get a Magmom in the default setting of saxis = (0, 0, 1) and
 the magnetic moment rotated as required.</p>
 <dl class="field-list simple">
@@ -3161,14 +3163,14 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.global_moment">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">global_moment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.global_moment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">global_moment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.global_moment" title="Link to this definition"></a></dt>
 <dd><p>The magnetic moment defined in an arbitrary global reference frame,
 as a np.array of length 3.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.have_consistent_saxis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">have_consistent_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">MagMomentLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L357-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.have_consistent_saxis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">have_consistent_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">MagMomentLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L357-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.have_consistent_saxis" title="Link to this definition"></a></dt>
 <dd><p>Check whether all Magmoms have a consistent spin quantization axis.</p>
 <p>To write MAGMOM tags to a VASP INCAR, a consistent global SAXIS value for
 all magmoms has to be used.</p>
@@ -3188,7 +3190,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.projection">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">projection</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.projection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">projection</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.projection" title="Link to this definition"></a></dt>
 <dd><p>Project moment along spin quantization axis.</p>
 <p>Useful for obtaining collinear approximation for slightly non-collinear magmoms.</p>
 <dl class="field-list simple">
@@ -3205,138 +3207,138 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L52-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L52-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type for specific orbitals. The indices are the order in
 which the orbitals are reported in VASP and has no special meaning.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dx2">
-<span class="sig-name descname"><span class="pre">dx2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dx2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dx2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dx2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dxy">
-<span class="sig-name descname"><span class="pre">dxy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dxy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dxz">
-<span class="sig-name descname"><span class="pre">dxz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dxz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxz" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dyz">
-<span class="sig-name descname"><span class="pre">dyz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dyz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dyz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dyz" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dz2">
-<span class="sig-name descname"><span class="pre">dz2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dz2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dz2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dz2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f0">
-<span class="sig-name descname"><span class="pre">f0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f1">
-<span class="sig-name descname"><span class="pre">f1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f2">
-<span class="sig-name descname"><span class="pre">f2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f3">
-<span class="sig-name descname"><span class="pre">f3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_1">
-<span class="sig-name descname"><span class="pre">f_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_2">
-<span class="sig-name descname"><span class="pre">f_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_3">
-<span class="sig-name descname"><span class="pre">f_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.orbital_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orbital_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.orbital_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orbital_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.orbital_type" title="Link to this definition"></a></dt>
 <dd><p>OrbitalType of an orbital.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.px">
-<span class="sig-name descname"><span class="pre">px</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.px" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">px</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.px" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.py">
-<span class="sig-name descname"><span class="pre">py</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.py" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">py</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.py" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.pz">
-<span class="sig-name descname"><span class="pre">pz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.pz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.pz" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.s">
-<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.s" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.s" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L39-L49"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L39-L49"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type for orbital type. Indices are the azimuthal quantum number l.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.d">
-<span class="sig-name descname"><span class="pre">d</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">d</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.d" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.f">
-<span class="sig-name descname"><span class="pre">f</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.f" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.f" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.p">
-<span class="sig-name descname"><span class="pre">p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.p" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.p" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.s">
-<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.s" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.s" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/core.py#L23-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/core.py#L23-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type for Spin. Only up and down. Usage: Spin.up, Spin.down.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin.down">
-<span class="sig-name descname"><span class="pre">down</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.down" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">down</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.down" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin.up">
-<span class="sig-name descname"><span class="pre">up</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.up" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">up</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.up" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -3347,14 +3349,14 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 <p>This module defines classes to represent the density of states (DOS), etc.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L683-L1427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L683-L1427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dos</span></code></a></p>
 <p>Define total DOS, and projected DOS (PDOS).</p>
 <p>Mainly used by pymatgen.io.vasp.Vasprun to create a complete DOS from
 a vasprun.xml file. You are unlikely to generate this object manually.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure associated with the CompleteDos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3365,7 +3367,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.pdos">
-<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.pdos" title="Link to this definition"></a></dt>
 <dd><p>PDOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3388,13 +3390,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1408-L1427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1408-L1427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of CompleteDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fp_to_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1320-L1330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fp_to_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1320-L1330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict" title="Link to this definition"></a></dt>
 <dd><p>Convert a DOS FingerPrint into a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3411,13 +3413,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1393-L1406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1393-L1406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get CompleteDos object from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_center">
-<span class="sig-name descname"><span class="pre">get_band_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L934-L972"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_center" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L934-L972"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_center" title="Link to this definition"></a></dt>
 <dd><p>Compute the orbital-projected band center, defined as the first moment
 relative to the Fermi level as:</p>
 <blockquote>
@@ -3449,7 +3451,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_filling">
-<span class="sig-name descname"><span class="pre">get_band_filling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L882-L932"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_filling" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_filling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L882-L932"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_filling" title="Link to this definition"></a></dt>
 <dd><p>Compute the orbital-projected band filling, defined as the zeroth moment
 up to the Fermi level.</p>
 <p>“elements” and “sites” cannot be used together.</p>
@@ -3473,7 +3475,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis">
-<span class="sig-name descname"><span class="pre">get_band_kurtosis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1036-L1066"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_kurtosis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1036-L1066"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the orbital-projected kurtosis, defined as the fourth standardized moment</dt><dd><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^4 dE/int_{-inf}^{+inf} rho(E) dE)
 /
@@ -3505,7 +3507,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness">
-<span class="sig-name descname"><span class="pre">get_band_skewness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1004-L1034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_skewness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1004-L1034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the orbital-projected skewness, defined as the third standardized moment:</dt><dd><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^3 dE/int_{-inf}^{+inf} rho(E) dE)
 /
@@ -3537,7 +3539,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_width">
-<span class="sig-name descname"><span class="pre">get_band_width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L974-L1002"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_width" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L974-L1002"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_width" title="Link to this definition"></a></dt>
 <dd><p>Get the orbital-projected band width, defined as the square root
 of the second moment:</p>
 <blockquote>
@@ -3568,7 +3570,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp">
-<span class="sig-name descname"><span class="pre">get_dos_fp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'summed_pdos'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">binning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">256</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1228-L1318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_fp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'summed_pdos'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">binning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">256</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1228-L1318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp" title="Link to this definition"></a></dt>
 <dd><p>Generate the DOS fingerprint.</p>
 <dl class="simple">
 <dt>Based on the work of:</dt><dd><p>F. Knoop, T. A. r Purcell, M. Scheffler, C. Carbogno, J. Open Source Softw. 2020, 5, 2671.
@@ -3603,7 +3605,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_dos_fp_similarity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">col</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'All'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'All'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'tanimoto'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'wasserstein'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cosine-sim'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'tanimoto'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1332-L1391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_dos_fp_similarity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">col</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'All'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'All'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'tanimoto'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'wasserstein'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cosine-sim'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'tanimoto'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1332-L1391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity" title="Link to this definition"></a></dt>
 <dd><p>Calculate the similarity index (dot product) of two DOS FingerPrints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3634,7 +3636,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_element_dos">
-<span class="sig-name descname"><span class="pre">get_element_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L819-L831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L819-L831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_dos" title="Link to this definition"></a></dt>
 <dd><p>Get element projected DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3645,7 +3647,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos">
-<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L833-L853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L833-L853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get element and orbital (spd) projected DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3659,7 +3661,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform">
-<span class="sig-name descname"><span class="pre">get_hilbert_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1139-L1183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hilbert_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1139-L1183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform" title="Link to this definition"></a></dt>
 <dd><p>Get the Hilbert transform of the orbital-projected DOS,
 often plotted for a Newns-Anderson analysis.</p>
 <p>“elements” and “sites” cannot be used together.</p>
@@ -3682,7 +3684,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_n_moment">
-<span class="sig-name descname"><span class="pre">get_n_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1068-L1137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_n_moment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_n_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1068-L1137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_n_moment" title="Link to this definition"></a></dt>
 <dd><p>Get the nth moment of the DOS centered around the orbital-projected
 band center, defined as:</p>
 <blockquote>
@@ -3712,13 +3714,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_normalized">
-<span class="sig-name descname"><span class="pre">get_normalized</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L723-L733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_normalized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_normalized</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L723-L733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_normalized" title="Link to this definition"></a></dt>
 <dd><p>Get normalized CompleteDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_dos">
-<span class="sig-name descname"><span class="pre">get_site_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L747-L757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L747-L757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the total DOS for a site with all orbitals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3735,7 +3737,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos">
-<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L735-L745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L735-L745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the Dos for a particular orbital of a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3755,7 +3757,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos">
-<span class="sig-name descname"><span class="pre">get_site_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L759-L775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L759-L775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get orbital projected DOS of a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3769,7 +3771,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos">
-<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'e_g'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'t2g'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L777-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'e_g'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'t2g'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L777-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the t2g/e_g projected DOS for a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3786,7 +3788,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos">
-<span class="sig-name descname"><span class="pre">get_spd_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L803-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_spd_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L803-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get orbital projected DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3797,7 +3799,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge">
-<span class="sig-name descname"><span class="pre">get_upper_band_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1185-L1226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_upper_band_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1185-L1226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge" title="Link to this definition"></a></dt>
 <dd><p>Get the orbital-projected upper band edge.</p>
 <p>The definition by Xin et al. Phys. Rev. B, 89, 115114 (2014) is used,
 which is the highest peak position of the Hilbert transform of
@@ -3825,7 +3827,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.spin_polarization">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.spin_polarization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.spin_polarization" title="Link to this definition"></a></dt>
 <dd><p>Spin polarization at Fermi level.</p>
 <p class="rubric">Examples</p>
 <p>See Sanvito et al., DOI: 10.1126/sciadv.1602241 for an example usage.</p>
@@ -3848,7 +3850,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L37-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L37-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
 <dl class="simple">
 <dt>(Work in progress) Replacement of basic DOS object.</dt><dd><p>All other DOS objects are extended versions of this.</p>
@@ -3856,7 +3858,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.energies" title="Link to this definition"></a></dt>
 <dd><p>Energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3867,7 +3869,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.densities">
-<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.densities" title="Link to this definition"></a></dt>
 <dd><p>Spin densities,
 e.g. {Spin.up: DOS_up, Spin.down: DOS_down}.</p>
 <dl class="field-list simple">
@@ -3879,7 +3881,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3901,17 +3903,17 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Density'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Density'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.get_cbm_vbm">
-<span class="sig-name descname"><span class="pre">get_cbm_vbm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L124-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_cbm_vbm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cbm_vbm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L124-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_cbm_vbm" title="Link to this definition"></a></dt>
 <dd><p>Expects a DOS object and finds the CBM and VBM eigenvalues.</p>
 <p><cite>tol</cite> may need to be increased for systems with noise/disorder.</p>
 <dl class="field-list simple">
@@ -3936,7 +3938,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.get_gap">
-<span class="sig-name descname"><span class="pre">get_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L170-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L170-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_gap" title="Link to this definition"></a></dt>
 <dd><p>Expects a DOS object and finds the band gap, using the determined
 VBM and CBM eigenvalues.</p>
 <p><cite>tol</cite> may need to be increased for systems with noise/disorder.</p>
@@ -3962,7 +3964,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.get_interpolated_gap">
-<span class="sig-name descname"><span class="pre">get_interpolated_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L77-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_interpolated_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L77-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_interpolated_gap" title="Link to this definition"></a></dt>
 <dd><p>Find the interpolated band gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3992,12 +3994,12 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm_vol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L192-L431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm_vol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L192-L431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic DOS object. All other DOS objects are extended versions of this.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.energies" title="Link to this definition"></a></dt>
 <dd><p>Energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4008,7 +4010,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.densities">
-<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.densities" title="Link to this definition"></a></dt>
 <dd><p>Spin densities,
 e.g. {Spin.up: DOS_up, Spin.down: DOS_down}.</p>
 <dl class="field-list simple">
@@ -4020,7 +4022,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4044,19 +4046,19 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L423-L431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L423-L431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of Dos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L414-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L414-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get Dos from a dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_cbm_vbm">
-<span class="sig-name descname"><span class="pre">get_cbm_vbm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L350-L390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_cbm_vbm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cbm_vbm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L350-L390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_cbm_vbm" title="Link to this definition"></a></dt>
 <dd><p>Expects a DOS object and finds the CBM and VBM eigenvalues.</p>
 <p><cite>tol</cite> may need to be increased for systems with noise/disorder.</p>
 <dl class="field-list simple">
@@ -4081,7 +4083,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_densities">
-<span class="sig-name descname"><span class="pre">get_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L257-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L257-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_densities" title="Link to this definition"></a></dt>
 <dd><p>Get the DOS for a particular spin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4102,7 +4104,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_gap">
-<span class="sig-name descname"><span class="pre">get_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L392-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L392-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_gap" title="Link to this definition"></a></dt>
 <dd><p>Find the band gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4126,7 +4128,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_interpolated_gap">
-<span class="sig-name descname"><span class="pre">get_interpolated_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Floats</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L305-L348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Floats</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L305-L348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_gap" title="Link to this definition"></a></dt>
 <dd><p>Find the interpolated band gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4154,7 +4156,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_interpolated_value">
-<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L291-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L291-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_value" title="Link to this definition"></a></dt>
 <dd><p>Get interpolated density for a particular energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4171,7 +4173,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_smeared_densities">
-<span class="sig-name descname"><span class="pre">get_smeared_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L278-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_smeared_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_smeared_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L278-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_smeared_densities" title="Link to this definition"></a></dt>
 <dd><p>Get the the DOS with a Gaussian smearing.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4190,7 +4192,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosFingerprint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin_width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L661-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosFingerprint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin_width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L661-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Represents a Density of States (DOS) fingerprint.</p>
 <p>This named tuple is used to store information related to the Density of States (DOS)
@@ -4209,31 +4211,31 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 <p>Create new instance of DosFingerprint(energies, densities, fp_type, n_bins, bin_width)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint.bin_width">
-<span class="sig-name descname"><span class="pre">bin_width</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.bin_width" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bin_width</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.bin_width" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint.densities">
-<span class="sig-name descname"><span class="pre">densities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">densities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.densities" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.energies" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint.fp_type">
-<span class="sig-name descname"><span class="pre">fp_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.fp_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fp_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.fp_type" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint.n_bins">
-<span class="sig-name descname"><span class="pre">n_bins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.n_bins" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n_bins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.n_bins" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
@@ -4241,7 +4243,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FermiDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelecs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L434-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FermiDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelecs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L434-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dos</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Relate the density of states, doping levels
 (i.e. carrier concentrations) and corresponding Fermi levels.</p>
@@ -4265,19 +4267,19 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L648-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L648-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of FermiDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L638-L646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L638-L646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get FermiDos object from a dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.get_doping">
-<span class="sig-name descname"><span class="pre">get_doping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fermi_level</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L503-L532"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_doping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_doping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fermi_level</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L503-L532"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_doping" title="Link to this definition"></a></dt>
 <dd><p>Calculate the doping (majority carrier concentration) at a given
 Fermi level and temperature. A simple Left Riemann sum is used for
 integrating the density of states over energy &amp; equilibrium Fermi-Dirac
@@ -4306,7 +4308,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.get_fermi">
-<span class="sig-name descname"><span class="pre">get_fermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L534-L575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_fermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L534-L575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi" title="Link to this definition"></a></dt>
 <dd><p>Find the Fermi level at which the doping concentration at the given
 temperature (T) is equal to concentration. An algorithm is used
 where the relative error is minimized by calculating the doping at a
@@ -4341,7 +4343,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated">
-<span class="sig-name descname"><span class="pre">get_fermi_interextrapolated</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c_ref</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000000000.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L577-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_fermi_interextrapolated</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c_ref</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000000000.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L577-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated" title="Link to this definition"></a></dt>
 <dd><p>Similar to get_fermi method except that when it fails to converge, an
 interpolated or extrapolated Fermi level is returned, with the assumption
 that the Fermi level changes linearly with log(abs(concentration)),
@@ -4372,7 +4374,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterCompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1450-L1559"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterCompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1450-L1559"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><code class="xref py py-class docutils literal notranslate"><span class="pre">CompleteDos</span></code></a></p>
 <p>Extended CompleteDos for LOBSTER.</p>
 <dl class="field-list simple">
@@ -4389,13 +4391,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1548-L1559"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1548-L1559"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get LobsterCompleteDos from a dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos">
-<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1526-L1546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1526-L1546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get element and s/p/d projected DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4412,7 +4414,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos">
-<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1453-L1471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1453-L1471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the DOS for a particular orbital of a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4442,7 +4444,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos">
-<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'e_g'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'t2g'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1473-L1503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'e_g'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'t2g'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1473-L1503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the t2g/e_g projected DOS for a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4459,7 +4461,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos">
-<span class="sig-name descname"><span class="pre">get_spd_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1505-L1524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_spd_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1505-L1524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get orbital projected DOS.</p>
 <p>For example, if 3s and 4s are included in the basis of some element,
 they will be both summed in the orbital projected DOS.</p>
@@ -4477,7 +4479,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.add_densities">
-<span class="sig-name descname"><span class="pre">add_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">density1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1562-L1575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.add_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">density1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1562-L1575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.add_densities" title="Link to this definition"></a></dt>
 <dd><p>Sum two DOS along each spin channel.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4494,7 +4496,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.f0">
-<span class="sig-name descname"><span class="pre">f0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">E</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/dos.py#L1586-L1598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.f0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">E</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/dos.py#L1586-L1598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.f0" title="Link to this definition"></a></dt>
 <dd><p>Fermi-Dirac distribution function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4519,7 +4521,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 <p>This module implements plotter for DOS and band structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSDOSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSDOSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'elements'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_cb_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">egrid_interval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Times</span> <span class="pre">New</span> <span class="pre">Roman'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tick_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fig_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(11,</span> <span class="pre">8.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2258-L2843"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSDOSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'elements'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_cb_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">egrid_interval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Times</span> <span class="pre">New</span> <span class="pre">Roman'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tick_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fig_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(11,</span> <span class="pre">8.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L2258-L2843"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A joint, aligned band structure and density of states plot. Contributions
 from Jan Pohls as well as the online example from Germain Salvato-Vallverdu:
@@ -4548,7 +4550,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">plt.Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">plt.Axes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2315-L2587"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">plt.Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">plt.Axes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L2315-L2587"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4572,7 +4574,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L295-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L295-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot or get data to facilitate the plotting of band structure.</p>
 <dl class="field-list simple">
@@ -4582,13 +4584,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.add_bs">
-<span class="sig-name descname"><span class="pre">add_bs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L340-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.add_bs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_bs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L340-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.add_bs" title="Link to this definition"></a></dt>
 <dd><p>Add bands objects to the BSPlotter.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data">
-<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">split_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L422-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">split_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L422-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
 <dd><p>Get the data nicely formatted for a plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4632,7 +4634,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_np</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L594-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_np</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L594-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib object for the bandstructures plot.
 Multiple bandstructure objs are plotted together if they have the
 same high symm path.</p>
@@ -4660,7 +4662,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_ticks">
-<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L773-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L773-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks" title="Link to this definition"></a></dt>
 <dd><p>Get all ticks and labels for a band structure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4676,7 +4678,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old">
-<span class="sig-name descname"><span class="pre">get_ticks_old</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L811-L848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ticks_old</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L811-L848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old" title="Link to this definition"></a></dt>
 <dd><p>Get all ticks and labels for a band structure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4692,7 +4694,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin">
-<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L896-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L896-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
 <dd><p>Plot the Brillouin zone.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4706,7 +4708,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.plot_compare">
-<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L850-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_compare" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L850-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_compare" title="Link to this definition"></a></dt>
 <dd><p>Plot two band structure for comparison. One is in red the other in blue
 (no difference in spins). The two band structures need to be defined
 on the same symmetry lines! and the distance between symmetry lines is
@@ -4729,7 +4731,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L759-L771"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L759-L771"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4746,7 +4748,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L743-L757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L743-L757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4768,7 +4770,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotterProjected</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L917-L2255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotterProjected</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L917-L2255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="pymatgen.electronic_structure.plotter.BSPlotter"><code class="xref py py-class docutils literal notranslate"><span class="pre">BSPlotter</span></code></a></p>
 <p>Plot or get data to facilitate plotting of projected
 band structure along orbitals, elements or sites.</p>
@@ -4782,7 +4784,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots">
-<span class="sig-name descname"><span class="pre">get_elt_projected_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L1096-L1192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_elt_projected_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L1096-L1192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots" title="Link to this definition"></a></dt>
 <dd><p>Generate a plot with subplots for different elements.</p>
 <p>The blue and red colors are for spin up and spin down
 The size of the dot in the plot corresponds to the value
@@ -4803,7 +4805,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color">
-<span class="sig-name descname"><span class="pre">get_elt_projected_plots_color</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elt_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L1194-L1288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_elt_projected_plots_color</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elt_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L1194-L1288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color" title="Link to this definition"></a></dt>
 <dd><p>Generate a pyplot plot where the band structure
 line color depends on the element of the band. where each
 element is associated with red, green or blue.</p>
@@ -4833,7 +4835,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots">
-<span class="sig-name descname"><span class="pre">get_projected_plots_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L975-L1094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projected_plots_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L975-L1094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots" title="Link to this definition"></a></dt>
 <dd><p>Generate a plot with subplots for each element-orbital pair.</p>
 <p>The orbitals are named as in the FATBAND file, e.g. “2p” or “2p_x”.</p>
 <p>he blue and red colors are for spin up and spin down
@@ -4862,7 +4864,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb">
-<span class="sig-name descname"><span class="pre">get_projected_plots_dots_patom_pmorb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dictpa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_morbs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selected_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_h_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(12,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_column</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L1580-L1762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projected_plots_dots_patom_pmorb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dictpa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_morbs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selected_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_h_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(12,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_column</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L1580-L1762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb" title="Link to this definition"></a></dt>
 <dd><p>Return a plot composed of subplots for different atoms and orbitals (subshell
 orbitals such as ‘s’, ‘p’, ‘d’ and ‘f’ defined by azimuthal quantum numbers l = 0,
 1, 2 and 3, respectively or individual orbitals like ‘px’, ‘py’ and ‘pz’ defined
@@ -4937,7 +4939,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2846-L3766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L2846-L3766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot Boltztrap data.</p>
 <dl class="field-list simple">
@@ -4947,7 +4949,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers">
-<span class="sig-name descname"><span class="pre">plot_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3722-L3743"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3722-L3743"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers" title="Link to this definition"></a></dt>
 <dd><p>Plot the carrier concentration in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4961,7 +4963,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu">
-<span class="sig-name descname"><span class="pre">plot_complexity_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2953-L3010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_complexity_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L2953-L3010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot respect to the chemical potential of the Fermi surface complexity
 factor calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
@@ -4987,7 +4989,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop">
-<span class="sig-name descname"><span class="pre">plot_conductivity_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3480-L3536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3480-L3536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of doping levels for different
 temperatures.</p>
 <dl class="field-list simple">
@@ -5008,7 +5010,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu">
-<span class="sig-name descname"><span class="pre">plot_conductivity_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3047-L3083"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3047-L3083"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of Fermi level. Semi-log plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5028,7 +5030,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp">
-<span class="sig-name descname"><span class="pre">plot_conductivity_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3210-L3266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3210-L3266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5048,7 +5050,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos">
-<span class="sig-name descname"><span class="pre">plot_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3709-L3720"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3709-L3720"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos" title="Link to this definition"></a></dt>
 <dd><p>Plot dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5062,7 +5064,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop">
-<span class="sig-name descname"><span class="pre">plot_eff_mass_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3655-L3707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_eff_mass_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3655-L3707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the average effective mass in function of doping levels
 for different temperatures.</p>
 <dl class="field-list simple">
@@ -5083,7 +5085,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp">
-<span class="sig-name descname"><span class="pre">plot_eff_mass_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3383-L3429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_eff_mass_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3383-L3429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the average effective mass in function of temperature
 for different doping levels.</p>
 <dl class="field-list simple">
@@ -5103,7 +5105,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers">
-<span class="sig-name descname"><span class="pre">plot_hall_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3745-L3766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_hall_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3745-L3766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers" title="Link to this definition"></a></dt>
 <dd><p>Plot the Hall carrier concentration in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5117,7 +5119,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop">
-<span class="sig-name descname"><span class="pre">plot_power_factor_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3538-L3594"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3538-L3594"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the Power Factor in function of doping levels for different temperatures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5137,7 +5139,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu">
-<span class="sig-name descname"><span class="pre">plot_power_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3085-L3122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3085-L3122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the power factor in function of Fermi level. Semi-log plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5157,7 +5159,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp">
-<span class="sig-name descname"><span class="pre">plot_power_factor_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3268-L3323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3268-L3323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the Power Factor in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5177,7 +5179,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop">
-<span class="sig-name descname"><span class="pre">plot_seebeck_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3431-L3478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3431-L3478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the Seebeck in function of doping levels for different temperatures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5196,7 +5198,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu">
-<span class="sig-name descname"><span class="pre">plot_seebeck_eff_mass_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2893-L2951"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_eff_mass_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L2893-L2951"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot respect to the chemical potential of the Seebeck effective mass
 calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
@@ -5222,7 +5224,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu">
-<span class="sig-name descname"><span class="pre">plot_seebeck_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3012-L3045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3012-L3045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the seebeck coefficient in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5240,7 +5242,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp">
-<span class="sig-name descname"><span class="pre">plot_seebeck_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3161-L3208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3161-L3208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the Seebeck coefficient in function of temperature for different
 doping levels.</p>
 <dl class="field-list simple">
@@ -5260,7 +5262,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop">
-<span class="sig-name descname"><span class="pre">plot_zt_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3596-L3653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3596-L3653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the figure of merit zT in function of doping levels for different
 temperatures.</p>
 <dl class="field-list simple">
@@ -5281,7 +5283,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu">
-<span class="sig-name descname"><span class="pre">plot_zt_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3124-L3159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3124-L3159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the ZT as function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5304,7 +5306,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp">
-<span class="sig-name descname"><span class="pre">plot_zt_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3325-L3381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3325-L3381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the figure of merit zT in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5329,7 +5331,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CohpPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3769-L3996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CohpPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3769-L3996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot crystal orbital Hamilton populations (COHPs) or crystal orbital overlap
 populations (COOPs). It is modeled after the DosPlotter object.</p>
@@ -5347,7 +5349,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp">
-<span class="sig-name descname"><span class="pre">add_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3789-L3805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3789-L3805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp" title="Link to this definition"></a></dt>
 <dd><p>Add a COHP for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5361,7 +5363,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict">
-<span class="sig-name descname"><span class="pre">add_cohp_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3807-L3818"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_cohp_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3807-L3818"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of COHPs with an optional sorting function
 for the keys.</p>
 <dl class="field-list simple">
@@ -5376,7 +5378,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict">
-<span class="sig-name descname"><span class="pre">get_cohp_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3820-L3829"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cohp_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3820-L3829"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the added COHPs as a json-serializable dict. Note that if you
 have specified smearing for the COHP plot, the populations returned
 will be the smeared and not the original populations.</p>
@@ -5393,7 +5395,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_negative</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3831-L3971"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_negative</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3831-L3971"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the COHP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5419,7 +5421,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3973-L3984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3973-L3984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5436,7 +5438,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3986-L3996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L3986-L3996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5454,7 +5456,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L51-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L51-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot DOS. The interface is extremely flexible given there are many
 different ways in which people want to view DOS.
@@ -5483,7 +5485,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.add_dos">
-<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L94-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L94-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos" title="Link to this definition"></a></dt>
 <dd><p>Add a DOS for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5497,7 +5499,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict">
-<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L112-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L112-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of DOSs, with an optional sorting
 function for the keys.</p>
 <dl class="field-list simple">
@@ -5512,7 +5514,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict">
-<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L124-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L124-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the added doses as a json-serializable dict. Note that if you
 have specified smearing for the DOS plot, the densities returned will
 be the smeared densities, not the original densities.</p>
@@ -5529,7 +5531,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L135-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L135-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5553,7 +5555,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L265-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L265-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5572,7 +5574,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L280-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L280-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5592,7 +5594,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.fold_point">
-<span class="sig-name descname"><span class="pre">fold_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4323-L4354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.fold_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fold_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L4323-L4354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.fold_point" title="Link to this definition"></a></dt>
 <dd><p>Folds a point with coordinates p inside the first Brillouin zone of the lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5611,7 +5613,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_brillouin_zone">
-<span class="sig-name descname"><span class="pre">plot_brillouin_zone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz_lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L4424-L4485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin_zone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz_lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L4424-L4485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone" title="Link to this definition"></a></dt>
 <dd><p>Plots a 3D representation of the Brillouin zone of the structure.
 Can add to the plot paths, labels and kpoints.</p>
 <dl class="field-list simple">
@@ -5675,7 +5677,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath">
-<span class="sig-name descname"><span class="pre">plot_brillouin_zone_from_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpath</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L4401-L4421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin_zone_from_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpath</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L4401-L4421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the plot (as a matplotlib object) of the symmetry line path in</dt><dd><p>the Brillouin Zone.</p>
 </dd>
@@ -5737,7 +5739,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_ellipsoid">
-<span class="sig-name descname"><span class="pre">plot_ellipsoid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hessian</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rescale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4488-L4575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_ellipsoid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_ellipsoid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hessian</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rescale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L4488-L4575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_ellipsoid" title="Link to this definition"></a></dt>
 <dd><p>Plots a 3D ellipsoid rappresenting the Hessian matrix in input.
 Useful to get a graphical visualization of the effective mass
 of a band in a single k-point.</p>
@@ -5770,7 +5772,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_fermi_surface">
-<span class="sig-name descname"><span class="pre">plot_fermi_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiple_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mlab_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transparency_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interactive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L3999-L4184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_fermi_surface" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_fermi_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiple_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mlab_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transparency_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interactive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L3999-L4184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_fermi_surface" title="Link to this definition"></a></dt>
 <dd><p>Plot the Fermi surface at specific energy value using Boltztrap 1 FERMI
 mode.</p>
 <p>The easiest way to use this plotter is:</p>
@@ -5838,7 +5840,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_labels">
-<span class="sig-name descname"><span class="pre">plot_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4284-L4320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L4284-L4320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_labels" title="Link to this definition"></a></dt>
 <dd><p>Add labels to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5861,7 +5863,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_lattice_vectors">
-<span class="sig-name descname"><span class="pre">plot_lattice_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4218-L4245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_lattice_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_lattice_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L4218-L4245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_lattice_vectors" title="Link to this definition"></a></dt>
 <dd><p>Add the basis vectors of the lattice provided to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5880,7 +5882,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_path">
-<span class="sig-name descname"><span class="pre">plot_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4248-L4281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L4248-L4281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_path" title="Link to this definition"></a></dt>
 <dd><p>Add a line passing through the coordinates listed in ‘line’ to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5903,7 +5905,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_points">
-<span class="sig-name descname"><span class="pre">plot_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4357-L4398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L4357-L4398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_points" title="Link to this definition"></a></dt>
 <dd><p>Add Points to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5927,7 +5929,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_wigner_seitz">
-<span class="sig-name descname"><span class="pre">plot_wigner_seitz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4187-L4215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_wigner_seitz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_wigner_seitz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../electronic_structure/plotter.py#L4187-L4215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_wigner_seitz" title="Link to this definition"></a></dt>
 <dd><p>Add the skeleton of the Wigner-Seitz cell of the lattice to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.entries.html b/docs/pymatgen.entries.html
index 3846c5c6391..3a0a9013378 100644
--- a/docs/pymatgen.entries.html
+++ b/docs/pymatgen.entries.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.entries package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.entries package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.entries.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -270,7 +272,7 @@
 and PDEntry inherit from this class.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/__init__.py#L33-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/__init__.py#L33-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>A lightweight object containing the energy associated with
 a specific chemical composition. This base class is not
@@ -289,49 +291,49 @@
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/__init__.py#L123-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/__init__.py#L123-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.composition" title="Link to this definition"></a></dt>
 <dd><p>The composition of the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.elements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.elements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.elements" title="Link to this definition"></a></dt>
 <dd><p>The set of elements in the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.energy">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.energy" title="Link to this definition"></a></dt>
 <dd><p>The energy of the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.energy_per_atom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.energy_per_atom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.energy_per_atom" title="Link to this definition"></a></dt>
 <dd><p>The energy per atom of the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.formula" title="Link to this definition"></a></dt>
 <dd><p>The formula of the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.is_element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.is_element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.is_element" title="Link to this definition"></a></dt>
 <dd><p>Whether composition of entry is an element.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/__init__.py#L93-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/__init__.py#L93-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize the entry’s composition and energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -343,7 +345,7 @@
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.reduced_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.reduced_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.reduced_formula" title="Link to this definition"></a></dt>
 <dd><p>The reduced formula of the entry.</p>
 </dd></dl>
 
@@ -358,7 +360,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 functionals.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.AnionCorrection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AnionCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L254-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AnionCorrection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AnionCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L254-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AnionCorrection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
 <p>Correct anion energies to obtain the right formation energies. Note that
 this depends on calculations being run within the same input set.</p>
@@ -374,7 +376,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.AnionCorrection.get_correction">
-<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L278-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AnionCorrection.get_correction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L278-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AnionCorrection.get_correction" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry/ComputedStructureEntry.</p>
@@ -392,7 +394,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.AqueousCorrection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AqueousCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L349-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AqueousCorrection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AqueousCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L349-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AqueousCorrection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
 <p>This class implements aqueous phase compound corrections for elements
 and H2O.</p>
@@ -407,7 +409,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.AqueousCorrection.get_correction">
-<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L380-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AqueousCorrection.get_correction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L380-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AqueousCorrection.get_correction" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry/ComputedStructureEntry.</p>
@@ -425,14 +427,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Compatibility</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L541-L742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Compatibility</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L541-L742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract Compatibility class, not intended for direct use.
 Compatibility classes are used to correct the energies of an entry or a set
 of entries. All Compatibility classes must implement get_adjustments() method.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.explain">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L721-L742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.explain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L721-L742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.explain" title="Link to this definition"></a></dt>
 <dd><p>Print an explanation of the energy adjustments applied by the
 Compatibility class. Inspired by the “explain” methods in many database
 methodologies.</p>
@@ -445,7 +447,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.get_adjustments">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L547-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.get_adjustments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L547-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.get_adjustments" title="Link to this definition"></a></dt>
 <dd><p>Get the energy adjustments for a ComputedEntry.</p>
 <p>This method must generate a list of EnergyAdjustment objects
 of the appropriate type (constant, composition-based, or temperature-based)
@@ -473,7 +475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.process_entries">
-<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">AnyComputedEntry</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_workers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ignore'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L652-L719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.process_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">AnyComputedEntry</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_workers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ignore'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L652-L719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.process_entries" title="Link to this definition"></a></dt>
 <dd><p>Process a sequence of entries with the chosen Compatibility scheme.</p>
 <p>Warning: This method changes entries in place! All changes can be undone and original entries
 restored by setting entry.energy_adjustments = [].</p>
@@ -508,7 +510,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.process_entry">
-<span class="sig-name descname"><span class="pre">process_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L568-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.process_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L568-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.process_entry" title="Link to this definition"></a></dt>
 <dd><p>Process a single entry with the chosen Corrections.
 Note that this method may change the original entry.</p>
 <dl class="field-list simple">
@@ -529,7 +531,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CompatibilityError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompatibilityError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L81-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CompatibilityError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompatibilityError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L81-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CompatibilityError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for Compatibility. Raised by attempting correction
 on incompatible calculation.</p>
@@ -537,7 +539,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Correction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Correction</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L87-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Correction</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L87-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>A Correction class is a pre-defined scheme for correction a computed
 entry based on the type and chemistry of the structure and the
@@ -545,7 +547,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 correct_entry method.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Correction.correct_entry">
-<span class="sig-name descname"><span class="pre">correct_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L109-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction.correct_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">correct_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L109-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction.correct_entry" title="Link to this definition"></a></dt>
 <dd><p>Corrects a single entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -562,7 +564,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Correction.get_correction">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L94-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction.get_correction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L94-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction.get_correction" title="Link to this definition"></a></dt>
 <dd><p>Get correction and uncertainty for a single entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -581,7 +583,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CorrectionsList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">corrections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><span class="pre">Correction</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA+U'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE+U'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L745-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CorrectionsList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">corrections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><span class="pre">Correction</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA+U'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE+U'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L745-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility" title="pymatgen.entries.compatibility.Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">Compatibility</span></code></a></p>
 <p>The CorrectionsList class combines a list of corrections to be applied to
 an entry or a set of entries. Note that some of the Corrections have
@@ -603,7 +605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.explain">
-<span class="sig-name descname"><span class="pre">explain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L860-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.explain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">explain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L860-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.explain" title="Link to this definition"></a></dt>
 <dd><p>Print an explanation of the corrections that are being applied for a
 given compatibility scheme. Inspired by the “explain” methods in many
 database methodologies.</p>
@@ -616,13 +618,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.get_adjustments">
-<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L774-L789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_adjustments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L774-L789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_adjustments" title="Link to this definition"></a></dt>
 <dd><p>Get the list of energy adjustments to be applied to an entry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.get_corrections_dict">
-<span class="sig-name descname"><span class="pre">get_corrections_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L791-L811"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_corrections_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_corrections_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L791-L811"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_corrections_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the correction values and uncertainties applied to a particular entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -643,7 +645,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.get_explanation_dict">
-<span class="sig-name descname"><span class="pre">get_explanation_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L813-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_explanation_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_explanation_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L813-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_explanation_dict" title="Link to this definition"></a></dt>
 <dd><p>Explain the corrections applied for a given compatibility scheme. Inspired by the
 “explain” methods in many database methodologies.</p>
 <dl class="field-list simple">
@@ -672,7 +674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.GasCorrection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GasCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L216-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.GasCorrection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GasCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L216-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.GasCorrection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
 <p>Correct gas energies to obtain the right formation energies. Note that
 this depends on calculations being run within the same input set.
@@ -684,7 +686,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.GasCorrection.get_correction">
-<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L235-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.GasCorrection.get_correction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L235-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.GasCorrection.get_correction" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry/ComputedStructureEntry.</p>
@@ -702,7 +704,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MITAqueousCompatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITAqueousCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L1297-L1335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MITAqueousCompatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITAqueousCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L1297-L1335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MITAqueousCompatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList" title="pymatgen.entries.compatibility.CorrectionsList"><code class="xref py py-class docutils literal notranslate"><span class="pre">CorrectionsList</span></code></a></p>
 <p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
 entries. Note that this should only be used for VASP calculations using the
@@ -728,7 +730,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MITCompatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L1257-L1294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MITCompatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L1257-L1294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MITCompatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList" title="pymatgen.entries.compatibility.CorrectionsList"><code class="xref py py-class docutils literal notranslate"><span class="pre">CorrectionsList</span></code></a></p>
 <p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
 entries. Note that this should only be used for VASP calculations using the
@@ -754,7 +756,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProject2020Compatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProject2020Compatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L939-L1254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProject2020Compatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L939-L1254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility" title="pymatgen.entries.compatibility.Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">Compatibility</span></code></a></p>
 <p>This class implements the Materials Project 2020 energy correction scheme, which
 incorporates uncertainty quantification and allows for mixing of GGA and GGA+U entries
@@ -827,7 +829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProject2020Compatibility.get_adjustments">
-<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L1055-L1254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility.get_adjustments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L1055-L1254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility.get_adjustments" title="Link to this definition"></a></dt>
 <dd><p>Get the energy adjustments for a ComputedEntry or ComputedStructureEntry.</p>
 <p>Energy corrections are implemented directly in this method instead of in
 separate AnionCorrection, GasCorrection, or UCorrection classes which
@@ -852,7 +854,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectAqueousCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L1338-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectAqueousCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L1338-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility" title="pymatgen.entries.compatibility.Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">Compatibility</span></code></a></p>
 <p>This class implements the Aqueous energy referencing scheme for constructing
 Pourbaix diagrams from DFT energies, as described in Persson et al.</p>
@@ -903,7 +905,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.get_adjustments">
-<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L1438-L1557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.get_adjustments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L1438-L1557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.get_adjustments" title="Link to this definition"></a></dt>
 <dd><p>Get the corrections applied to a particular entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -926,7 +928,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.process_entries">
-<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_workers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ignore'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L1559-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.process_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_workers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ignore'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L1559-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.process_entries" title="Link to this definition"></a></dt>
 <dd><p>Process a sequence of entries with the chosen Compatibility scheme.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -961,7 +963,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProjectCompatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L883-L926"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectCompatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L883-L926"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectCompatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList" title="pymatgen.entries.compatibility.CorrectionsList"><code class="xref py py-class docutils literal notranslate"><span class="pre">CorrectionsList</span></code></a></p>
 <p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
 entries. Note that this should only be used for VASP calculations using the
@@ -988,7 +990,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.PotcarCorrection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">type</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><span class="pre">VaspInputSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L137-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.PotcarCorrection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">type</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><span class="pre">VaspInputSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L137-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.PotcarCorrection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
 <p>Check that POTCARs are valid within a pre-defined input set. This
 ensures that calculations performed using different InputSets are not
@@ -1015,7 +1017,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.PotcarCorrection.get_correction">
-<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L184-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.PotcarCorrection.get_correction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L184-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.PotcarCorrection.get_correction" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>entry</strong> (<em>AnyComputedEntry</em>) – ComputedEntry or ComputedStructureEntry.</p>
@@ -1039,7 +1041,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L436-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L436-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
 <p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
 entries. Entry.parameters must contain a “hubbards” key which is a dict
@@ -1069,17 +1071,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection.common_peroxides">
-<span class="sig-name descname"><span class="pre">common_peroxides</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('Li2O2',</span> <span class="pre">'Na2O2',</span> <span class="pre">'K2O2',</span> <span class="pre">'Cs2O2',</span> <span class="pre">'Rb2O2',</span> <span class="pre">'BeO2',</span> <span class="pre">'MgO2',</span> <span class="pre">'CaO2',</span> <span class="pre">'SrO2',</span> <span class="pre">'BaO2')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/compatibility.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.common_peroxides" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">common_peroxides</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('Li2O2',</span> <span class="pre">'Na2O2',</span> <span class="pre">'K2O2',</span> <span class="pre">'Cs2O2',</span> <span class="pre">'Rb2O2',</span> <span class="pre">'BeO2',</span> <span class="pre">'MgO2',</span> <span class="pre">'CaO2',</span> <span class="pre">'SrO2',</span> <span class="pre">'BaO2')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/compatibility.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.common_peroxides" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection.common_superoxides">
-<span class="sig-name descname"><span class="pre">common_superoxides</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('LiO2',</span> <span class="pre">'NaO2',</span> <span class="pre">'KO2',</span> <span class="pre">'RbO2',</span> <span class="pre">'CsO2')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/compatibility.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.common_superoxides" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">common_superoxides</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('LiO2',</span> <span class="pre">'NaO2',</span> <span class="pre">'KO2',</span> <span class="pre">'RbO2',</span> <span class="pre">'CsO2')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/compatibility.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.common_superoxides" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection.get_correction">
-<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L511-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.get_correction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L511-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.get_correction" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry/ComputedStructureEntry.</p>
@@ -1095,14 +1097,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection.ozonides">
-<span class="sig-name descname"><span class="pre">ozonides</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('LiO3',</span> <span class="pre">'NaO3',</span> <span class="pre">'KO3',</span> <span class="pre">'NaO5')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/compatibility.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.ozonides" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ozonides</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('LiO3',</span> <span class="pre">'NaO3',</span> <span class="pre">'KO3',</span> <span class="pre">'NaO5')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/compatibility.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.ozonides" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.needs_u_correction">
-<span class="sig-name descname"><span class="pre">needs_u_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">-1.638,</span> <span class="pre">'Cr':</span> <span class="pre">-1.999,</span> <span class="pre">'Fe':</span> <span class="pre">-2.256,</span> <span class="pre">'Mn':</span> <span class="pre">-1.668,</span> <span class="pre">'Mo':</span> <span class="pre">-3.202,</span> <span class="pre">'Ni':</span> <span class="pre">-2.541,</span> <span class="pre">'V':</span> <span class="pre">-1.7,</span> <span class="pre">'W':</span> <span class="pre">-4.438},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">-1.638,</span> <span class="pre">'Cr':</span> <span class="pre">-1.999,</span> <span class="pre">'Fe':</span> <span class="pre">-2.256,</span> <span class="pre">'Mn':</span> <span class="pre">-1.668,</span> <span class="pre">'Mo':</span> <span class="pre">-3.202,</span> <span class="pre">'Ni':</span> <span class="pre">-2.541,</span> <span class="pre">'V':</span> <span class="pre">-1.7,</span> <span class="pre">'W':</span> <span class="pre">-4.438}}</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/compatibility.py#L1637-L1660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.needs_u_correction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">needs_u_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">-1.638,</span> <span class="pre">'Cr':</span> <span class="pre">-1.999,</span> <span class="pre">'Fe':</span> <span class="pre">-2.256,</span> <span class="pre">'Mn':</span> <span class="pre">-1.668,</span> <span class="pre">'Mo':</span> <span class="pre">-3.202,</span> <span class="pre">'Ni':</span> <span class="pre">-2.541,</span> <span class="pre">'V':</span> <span class="pre">-1.7,</span> <span class="pre">'W':</span> <span class="pre">-4.438},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">-1.638,</span> <span class="pre">'Cr':</span> <span class="pre">-1.999,</span> <span class="pre">'Fe':</span> <span class="pre">-2.256,</span> <span class="pre">'Mn':</span> <span class="pre">-1.668,</span> <span class="pre">'Mo':</span> <span class="pre">-3.202,</span> <span class="pre">'Ni':</span> <span class="pre">-2.541,</span> <span class="pre">'V':</span> <span class="pre">-1.7,</span> <span class="pre">'W':</span> <span class="pre">-4.438}}</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/compatibility.py#L1637-L1660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.needs_u_correction" title="Link to this definition"></a></dt>
 <dd><p>Check if a composition is Hubbard U-corrected in the Materials Project 2020
 GGA/GGA+U mixing scheme.</p>
 <dl class="field-list simple">
@@ -1136,7 +1138,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 diagram analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adj_per_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Composition-based</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L166-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adj_per_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Composition-based</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L166-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyAdjustment</span></code></a></p>
 <p>An energy adjustment applied to a ComputedEntry based on the atomic composition.
 Used in various DFT energy correction schemes.</p>
@@ -1157,13 +1159,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.explain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.explain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.explain" title="Link to this definition"></a></dt>
 <dd><p>An explanation of how the energy adjustment is calculated.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L214-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L214-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize energy adjustment (in place), dividing value/uncertainty by a
 factor.</p>
 <dl class="field-list simple">
@@ -1175,13 +1177,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.uncertainty">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
 <dd><p>The value of the energy adjustment in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.value">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.value" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.value" title="Link to this definition"></a></dt>
 <dd><p>The value of the energy adjustment in eV.</p>
 </dd></dl>
 
@@ -1189,7 +1191,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L285-L542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L285-L542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><code class="xref py py-class docutils literal notranslate"><span class="pre">Entry</span></code></a></p>
 <p>Lightweight Entry object for computed data. Contains facilities
 for applying corrections to the energy attribute and for storing
@@ -1219,53 +1221,53 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L513-L523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L513-L523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L533-L542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L533-L542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of the ComputedEntry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the total energy correction / adjustment applied to the entry in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction_per_atom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_per_atom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the total energy correction / adjustment applied to the entry in eV/atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the uncertainty of the energy adjustments applied to the entry in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty_per_atom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_uncertainty_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty_per_atom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_uncertainty_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the uncertainty of the energy adjustments applied to the entry in eV/atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.energy" title="Link to this definition"></a></dt>
 <dd><p>The <em>corrected</em> energy of the entry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L481-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L481-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1278,7 +1280,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L408-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L408-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize the entry’s composition and energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1290,14 +1292,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncorrected_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncorrected_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the <em>uncorrected</em> energy of the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy_per_atom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncorrected_energy_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy_per_atom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncorrected_energy_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the <em>uncorrected</em> energy of the entry, normalized by atoms in eV/atom.</p>
 </dd></dl>
@@ -1306,7 +1308,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedStructureEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L545-L684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedStructureEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L545-L684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">ComputedEntry</span></code></a></p>
 <p>A heavier version of ComputedEntry which contains a structure as well. The
 structure is needed for some analyses.</p>
@@ -1336,19 +1338,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L608-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L608-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L674-L684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L674-L684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of the ComputedStructureEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L614-L647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L614-L647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1361,7 +1363,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L649-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L649-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize the entry’s composition and energy. The structure remains unchanged.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1373,7 +1375,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.structure" title="Link to this definition"></a></dt>
 <dd><p>The structure of the entry.</p>
 </dd></dl>
 
@@ -1381,7 +1383,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ConstantEnergyAdjustment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConstantEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Constant</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Constant</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L110-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConstantEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Constant</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Constant</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L110-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyAdjustment</span></code></a></p>
 <p>A constant energy adjustment applied to a ComputedEntry. Useful in energy referencing
 schemes such as the Aqueous energy referencing scheme.</p>
@@ -1400,13 +1402,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ConstantEnergyAdjustment.explain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.explain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.explain" title="Link to this definition"></a></dt>
 <dd><p>An explanation of how the energy adjustment is calculated.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ConstantEnergyAdjustment.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L142-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L142-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize energy adjustment (in place), dividing value/uncertainty by a
 factor.</p>
 <dl class="field-list simple">
@@ -1420,7 +1422,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Manual</span> <span class="pre">adjustment'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L45-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Manual</span> <span class="pre">adjustment'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L45-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Lightweight class to contain information about an energy adjustment or
 energy correction.</p>
@@ -1438,13 +1440,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.explain">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.explain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.explain" title="Link to this definition"></a></dt>
 <dd><p>Return an explanation of how the energy adjustment is calculated.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.normalize">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L83-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.normalize" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L83-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.normalize" title="Link to this definition"></a></dt>
 <dd><p>Scale the value of the current energy adjustment by factor in-place.</p>
 <p>This method is utilized in ComputedEntry.normalize() to scale the energies to a formula unit basis
 (e.g. E_Fe6O9 = 3 x E_Fe2O3).</p>
@@ -1452,13 +1454,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.uncertainty">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
 <dd><p>The uncertainty in the value of the energy adjustment in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.value">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.value" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.value" title="Link to this definition"></a></dt>
 <dd><p>The value of the energy correction in eV.</p>
 </dd></dl>
 
@@ -1466,7 +1468,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GibbsComputedStructureEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">formation_enthalpy_per_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'SISSO'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SISSO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L687-L977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GibbsComputedStructureEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">formation_enthalpy_per_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'SISSO'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SISSO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L687-L977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">ComputedStructureEntry</span></code></a></p>
 <p>An extension to ComputedStructureEntry which includes the estimated Gibbs
 free energy of formation via a machine-learned model.</p>
@@ -1496,13 +1498,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L941-L948"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L941-L948"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L950-L971"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L950-L971"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1515,7 +1517,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_entries">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'SISSO'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L919-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'SISSO'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L919-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_entries" title="Link to this definition"></a></dt>
 <dd><p>Constructor method for initializing GibbsComputedStructureEntry objects from
 T = 0 K ComputedStructureEntry objects, as acquired from a thermochemical
 database e.g. The Materials Project.</p>
@@ -1544,7 +1546,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_pd">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_pd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pd</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'SISSO'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L885-L917"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_pd" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_pd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pd</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'SISSO'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L885-L917"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_pd" title="Link to this definition"></a></dt>
 <dd><p>Constructor method for initializing a list of GibbsComputedStructureEntry
 objects from an existing T = 0 K phase diagram composed of
 ComputedStructureEntry objects, as acquired from a thermochemical database;
@@ -1574,7 +1576,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.gf_sisso">
-<span class="sig-name descname"><span class="pre">gf_sisso</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L764-L812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.gf_sisso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gf_sisso</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L764-L812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.gf_sisso" title="Link to this definition"></a></dt>
 <dd><p>Gibbs Free Energy of formation as calculated by SISSO descriptor from Bartel
 et al. (2018). Units: eV (not normalized).</p>
 <p>WARNING: This descriptor only applies to solids. The implementation here
@@ -1602,7 +1604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ManualEnergyAdjustment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ManualEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L153-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ManualEnergyAdjustment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ManualEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L153-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ManualEnergyAdjustment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment" title="pymatgen.entries.computed_entries.ConstantEnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">ConstantEnergyAdjustment</span></code></a></p>
 <p>A manual energy adjustment applied to a ComputedEntry.</p>
 <dl class="field-list simple">
@@ -1614,7 +1616,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemperatureEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adj_per_deg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty_per_deg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Temperature-based</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L224-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemperatureEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adj_per_deg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty_per_deg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Temperature-based</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L224-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyAdjustment</span></code></a></p>
 <p>An energy adjustment applied to a ComputedEntry based on the temperature.
 Used, for example, to add entropy to DFT energies.</p>
@@ -1636,13 +1638,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.explain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.explain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.explain" title="Link to this definition"></a></dt>
 <dd><p>An explanation of how the energy adjustment is calculated.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/computed_entries.py#L275-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/computed_entries.py#L275-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize energy adjustment (in place), dividing value/uncertainty by a
 factor.</p>
 <dl class="field-list simple">
@@ -1654,13 +1656,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.uncertainty">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
 <dd><p>The value of the energy adjustment in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.value">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.value" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.value" title="Link to this definition"></a></dt>
 <dd><p>The value of the energy correction in eV.</p>
 </dd></dl>
 
@@ -1673,44 +1675,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 entries given to the CorrectionCalculator constructor.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CorrectionCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_polyanions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/correction_calculator.py#L21-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CorrectionCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_polyanions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/correction_calculator.py#L21-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A CorrectionCalculator contains experimental and computed entries which it uses to compute corrections.</p>
 <p>It graphs residual errors after applying the computed corrections and creates the MPCompatibility.yaml
 file the Correction classes use.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.species">
-<span class="sig-name descname"><span class="pre">species</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">species</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.species" title="Link to this definition"></a></dt>
 <dd><p>list of species that corrections are being calculated for</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.exp_compounds">
-<span class="sig-name descname"><span class="pre">exp_compounds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.exp_compounds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">exp_compounds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.exp_compounds" title="Link to this definition"></a></dt>
 <dd><p>list of dictionaries which each contain a compound’s formula and experimental data</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.calc_compounds">
-<span class="sig-name descname"><span class="pre">calc_compounds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.calc_compounds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_compounds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.calc_compounds" title="Link to this definition"></a></dt>
 <dd><p>dictionary of ComputedEntry objects</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.corrections">
-<span class="sig-name descname"><span class="pre">corrections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">corrections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections" title="Link to this definition"></a></dt>
 <dd><p>list of corrections in same order as species list</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_std_error">
-<span class="sig-name descname"><span class="pre">corrections_std_error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_std_error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">corrections_std_error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_std_error" title="Link to this definition"></a></dt>
 <dd><p>list of the variances of the corrections in same order as species list</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_dict">
-<span class="sig-name descname"><span class="pre">corrections_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">corrections_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_dict" title="Link to this definition"></a></dt>
 <dd><p>dictionary of format {‘species’: (value, uncertainty)} for easier correction lookup</p>
 </dd></dl>
 
@@ -1733,7 +1735,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.compute_corrections">
-<span class="sig-name descname"><span class="pre">compute_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exp_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/correction_calculator.py#L99-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_corrections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exp_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/correction_calculator.py#L99-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_corrections" title="Link to this definition"></a></dt>
 <dd><p>Compute the corrections and fills in correction, corrections_std_error, and corrections_dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1757,7 +1759,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.compute_from_files">
-<span class="sig-name descname"><span class="pre">compute_from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exp_gz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_gz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/correction_calculator.py#L84-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_from_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exp_gz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_gz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/correction_calculator.py#L84-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_from_files" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1774,13 +1776,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error">
-<span class="sig-name descname"><span class="pre">graph_residual_error</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/correction_calculator.py#L265-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">graph_residual_error</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/correction_calculator.py#L265-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error" title="Link to this definition"></a></dt>
 <dd><p>Graphs the residual errors for all compounds after applying computed corrections.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error_per_species">
-<span class="sig-name descname"><span class="pre">graph_residual_error_per_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/correction_calculator.py#L298-L365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error_per_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">graph_residual_error_per_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/correction_calculator.py#L298-L365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error_per_species" title="Link to this definition"></a></dt>
 <dd><p>Graphs the residual errors for each compound that contains specie after applying computed corrections.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1794,7 +1796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.make_yaml">
-<span class="sig-name descname"><span class="pre">make_yaml</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MP2020'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/correction_calculator.py#L367-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.make_yaml" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_yaml</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MP2020'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/correction_calculator.py#L367-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.make_yaml" title="Link to this definition"></a></dt>
 <dd><p>Create the _name_Compatibility.yaml that stores corrections as well as _name_CompatibilityUncertainties.yaml
 for correction uncertainties.</p>
 <dl class="field-list simple">
@@ -1818,7 +1820,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 entries, such as grouping entries by structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EntrySet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L204-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EntrySet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L204-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSet</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A convenient container for manipulating entries. Allows for generating
 subsets, dumping into files, etc.</p>
@@ -1829,7 +1831,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.add">
-<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L225-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.add" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L225-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.add" title="Link to this definition"></a></dt>
 <dd><p>Add an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1840,20 +1842,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'entries'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L299-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'entries'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L299-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.chemsys">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemsys</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/entry_tools.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.chemsys" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemsys</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/entry_tools.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.chemsys" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 set representing the chemical system, e.g. {“Li”, “Fe”, “P”, “O”}.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.discard">
-<span class="sig-name descname"><span class="pre">discard</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L233-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.discard" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">discard</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L233-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.discard" title="Link to this definition"></a></dt>
 <dd><p>Discard an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1864,7 +1866,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.from_csv">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L330-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.from_csv" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L330-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.from_csv" title="Link to this definition"></a></dt>
 <dd><p>Imports PDEntries from a csv.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1878,7 +1880,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys">
-<span class="sig-name descname"><span class="pre">get_subset_in_chemsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L273-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_subset_in_chemsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L273-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys" title="Link to this definition"></a></dt>
 <dd><p>Get an EntrySet containing only the set of entries belonging to
 a particular chemical system (in this definition, it includes all sub
 systems). For example, if the entries are from the
@@ -1897,27 +1899,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.ground_states">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ground_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/entries/entry_tools.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.ground_states" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ground_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/entries/entry_tools.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.ground_states" title="Link to this definition"></a></dt>
 <dd><p>A set containing only the entries that are ground states, i.e., the lowest energy
 per atom entry at each composition.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.is_ground_state">
-<span class="sig-name descname"><span class="pre">is_ground_state</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L269-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.is_ground_state" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_ground_state</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L269-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.is_ground_state" title="Link to this definition"></a></dt>
 <dd><p>Boolean indicating whether a given Entry is a ground state.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states">
-<span class="sig-name descname"><span class="pre">remove_non_ground_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L263-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_non_ground_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L263-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states" title="Link to this definition"></a></dt>
 <dd><p>Removes all non-ground state entries, i.e., only keep the lowest energy
 per atom entry at each composition.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.to_csv">
-<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">latexify_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L303-L328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.to_csv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">latexify_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L303-L328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.to_csv" title="Link to this definition"></a></dt>
 <dd><p>Exports PDEntries to a csv.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1935,7 +1937,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.group_entries_by_composition">
-<span class="sig-name descname"><span class="pre">group_entries_by_composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_by_e_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L179-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_composition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_entries_by_composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_by_e_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L179-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_composition" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Given a sequence of Entry-like objects, group them by composition and</dt><dd><p>optionally sort by energy above hull.</p>
 </dd>
@@ -1957,7 +1959,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.group_entries_by_structure">
-<span class="sig-name descname"><span class="pre">group_entries_by_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_to_remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comparator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncpus</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/entry_tools.py#L87-L176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_entries_by_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_to_remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comparator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncpus</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/entry_tools.py#L87-L176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_structure" title="Link to this definition"></a></dt>
 <dd><p>Given a sequence of ComputedStructureEntries, use structure fitter to group
 them by structural similarity.</p>
 <dl class="field-list simple">
@@ -1994,7 +1996,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines Entry classes for containing experimental data.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.exp_entries.ExpEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExpEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermodata</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">298</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/exp_entries.py#L24-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExpEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermodata</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">298</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/exp_entries.py#L24-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An lightweight ExpEntry object containing experimental data for a
 composition for many purposes. Extends a PDEntry so that it can be used for
@@ -2014,13 +2016,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.exp_entries.ExpEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/exp_entries.py#L70-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/exp_entries.py#L70-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.exp_entries.ExpEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/exp_entries.py#L58-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/exp_entries.py#L58-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -2040,7 +2042,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 functionals.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectDFTMixingScheme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_matcher:</span> <span class="pre">~pymatgen.analysis.structure_matcher.StructureMatcher</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type_1:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GGA(+U)'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type_2:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'R2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compat_1:</span> <span class="pre">~pymatgen.entries.compatibility.Compatibility</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;pymatgen.entries.compatibility.MaterialsProject2020Compatibility</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compat_2:</span> <span class="pre">~pymatgen.entries.compatibility.Compatibility</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fuzzy_matching:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/mixing_scheme.py#L35-L745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectDFTMixingScheme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_matcher:</span> <span class="pre">~pymatgen.analysis.structure_matcher.StructureMatcher</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type_1:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GGA(+U)'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type_2:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'R2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compat_1:</span> <span class="pre">~pymatgen.entries.compatibility.Compatibility</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;pymatgen.entries.compatibility.MaterialsProject2020Compatibility</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compat_2:</span> <span class="pre">~pymatgen.entries.compatibility.Compatibility</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fuzzy_matching:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/mixing_scheme.py#L35-L745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility" title="pymatgen.entries.compatibility.Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">Compatibility</span></code></a></p>
 <p>This class implements the Materials Project mixing scheme, which allows mixing of
 energies from different DFT functionals. Note that this should only be used for
@@ -2097,13 +2099,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.display_entries">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">display_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/mixing_scheme.py#L726-L745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.display_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">display_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/mixing_scheme.py#L726-L745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.display_entries" title="Link to this definition"></a></dt>
 <dd><p>Generate a pretty printout of key properties of a list of ComputedEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_adjustments">
-<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mixing_state_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/mixing_scheme.py#L251-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_adjustments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mixing_state_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/mixing_scheme.py#L251-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_adjustments" title="Link to this definition"></a></dt>
 <dd><p>Get the corrections applied to a particular entry. Note that get_adjustments is not
 intended to be called directly in the R2SCAN mixing scheme. Call process_entries instead,
 and it will pass the required arguments to get_adjustments.</p>
@@ -2136,7 +2138,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data">
-<span class="sig-name descname"><span class="pre">get_mixing_state_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/mixing_scheme.py#L450-L572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mixing_state_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/mixing_scheme.py#L450-L572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data" title="Link to this definition"></a></dt>
 <dd><p>Generate internal state data to be passed to get_adjustments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2177,7 +2179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.process_entries">
-<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mixing_state_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../entries/mixing_scheme.py#L117-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.process_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mixing_state_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../entries/mixing_scheme.py#L117-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.process_entries" title="Link to this definition"></a></dt>
 <dd><p>Process a sequence of entries with the DFT mixing scheme. Note
 that this method will change the data of the original entries.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.ext.html b/docs/pymatgen.ext.html
index db747304519..a9884bc95c8 100644
--- a/docs/pymatgen.ext.html
+++ b/docs/pymatgen.ext.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.ext namespace &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.ext namespace &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.ext.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -166,7 +168,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">COD</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L42-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">COD</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/cod.py#L42-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>An interface to the Crystallography Open Database.</p>
 <dl class="simple">
@@ -181,7 +183,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_cod_ids">
-<span class="sig-name descname"><span class="pre">get_cod_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L59-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_cod_ids" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cod_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/cod.py#L59-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_cod_ids" title="Link to this definition"></a></dt>
 <dd><p>Query the COD for all COD IDs associated with a formula.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -192,7 +194,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_formula">
-<span class="sig-name descname"><span class="pre">get_structure_by_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'structure'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cod_id'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sg'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L100-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_by_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'structure'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cod_id'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sg'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/cod.py#L100-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_formula" title="Link to this definition"></a></dt>
 <dd><p>Query the COD for structures by formula.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -212,7 +214,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_id">
-<span class="sig-name descname"><span class="pre">get_structure_by_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cod_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L78-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_id" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_by_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cod_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/cod.py#L78-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_id" title="Link to this definition"></a></dt>
 <dd><p>Query the COD for a structure by ID.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -241,14 +243,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <a class="reference external" href="https://materialsproject.org/dashboard">https://materialsproject.org/dashboard</a>.</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRestError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/matproj.py#L429-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRestError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/matproj.py#L429-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRestError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for legacy MPRestAdaptor. Raised when query is malformed.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/matproj.py#L381-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/matproj.py#L381-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class to conveniently interface with the new and legacy Materials Project REST interface.</p>
 <p>The recommended way to use MPRester is as a context manager to ensure
@@ -284,91 +286,91 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Materials Project data.</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.MPRestError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/matproj_legacy.py#L1650-L1651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.MPRestError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/matproj_legacy.py#L1650-L1651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.MPRestError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for legacy MPRestAdaptor. Raised when query is malformed.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TaskType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/matproj_legacy.py#L48-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TaskType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/matproj_legacy.py#L48-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>task types available in legacy MP data.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_DEF">
-<span class="sig-name descname"><span class="pre">GGAU_DEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Deformation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_DEF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_DEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Deformation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_DEF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_LINE">
-<span class="sig-name descname"><span class="pre">GGAU_LINE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">NSCF</span> <span class="pre">Line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_LINE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_LINE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">NSCF</span> <span class="pre">Line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_LINE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_OPT">
-<span class="sig-name descname"><span class="pre">GGAU_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_OPT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_OPT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC">
-<span class="sig-name descname"><span class="pre">GGAU_STATIC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_STATIC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC_DIEL">
-<span class="sig-name descname"><span class="pre">GGAU_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC_DIEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC_DIEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_UNIFORM">
-<span class="sig-name descname"><span class="pre">GGAU_UNIFORM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">NSCF</span> <span class="pre">Uniform'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_UNIFORM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_UNIFORM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">NSCF</span> <span class="pre">Uniform'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_UNIFORM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_DEF">
-<span class="sig-name descname"><span class="pre">GGA_DEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Deformation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_DEF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_DEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Deformation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_DEF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_LINE">
-<span class="sig-name descname"><span class="pre">GGA_LINE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">NSCF</span> <span class="pre">Line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_LINE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_LINE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">NSCF</span> <span class="pre">Line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_LINE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_OPT">
-<span class="sig-name descname"><span class="pre">GGA_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_OPT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_OPT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC">
-<span class="sig-name descname"><span class="pre">GGA_STATIC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_STATIC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC_DIEL">
-<span class="sig-name descname"><span class="pre">GGA_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC_DIEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC_DIEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_UNIFORM">
-<span class="sig-name descname"><span class="pre">GGA_UNIFORM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">NSCF</span> <span class="pre">Uniform'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_UNIFORM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_UNIFORM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">NSCF</span> <span class="pre">Uniform'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_UNIFORM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.LDA_STATIC_DIEL">
-<span class="sig-name descname"><span class="pre">LDA_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'LDA</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.LDA_STATIC_DIEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'LDA</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.LDA_STATIC_DIEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.SCAN_OPT">
-<span class="sig-name descname"><span class="pre">SCAN_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SCAN</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.SCAN_OPT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SCAN_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SCAN</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.SCAN_OPT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.get_chunks">
-<span class="sig-name descname"><span class="pre">get_chunks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sequence</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/matproj_legacy.py#L1654-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.get_chunks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chunks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sequence</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/matproj_legacy.py#L1654-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.get_chunks" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -391,7 +393,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Optimade support.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptimadeRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aliases_or_resource_urls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refresh_aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/optimade.py#L38-L621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptimadeRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aliases_or_resource_urls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refresh_aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/optimade.py#L38-L621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Call OPTIMADE-compliant APIs, see <a class="reference external" href="https://optimade.org">https://optimade.org</a> and [1].</p>
 <p>This class is ready to use but considered in-development and subject to change.</p>
@@ -436,18 +438,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.aliases">
-<span class="sig-name descname"><span class="pre">aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'aflow':</span> <span class="pre">'https://aflow.org/API/optimade/',</span> <span class="pre">'alexandria':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbe':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbesol':</span> <span class="pre">'https://alexandria.icams.rub.de/pbesol',</span> <span class="pre">'cmr':</span> <span class="pre">'https://cmr-optimade.fysik.dtu.dk',</span> <span class="pre">'cod':</span> <span class="pre">'https://www.crystallography.net/cod/optimade',</span> <span class="pre">'jarvis':</span> <span class="pre">'https://jarvis.nist.gov/optimade/jarvisdft',</span> <span class="pre">'mcloud.2dtopo':</span> <span class="pre">'https://aiida.materialscloud.org/2dtopo/optimade',</span> <span class="pre">'mcloud.curated-cofs':</span> <span class="pre">'https://aiida.materialscloud.org/curated-cofs/optimade',</span> <span class="pre">'mcloud.mc2d':</span> <span class="pre">'https://aiida.materialscloud.org/mc2d/optimade',</span> <span class="pre">'mcloud.mc3d':</span> <span class="pre">'https://aiida.materialscloud.org/mc3d/optimade',</span> <span class="pre">'mcloud.optimade-sample':</span> <span class="pre">'https://aiida.materialscloud.org/optimade-sample/optimade',</span> <span class="pre">'mcloud.pyrene-mofs':</span> <span class="pre">'https://aiida.materialscloud.org/pyrene-mofs/optimade',</span> <span class="pre">'mcloud.scdm':</span> <span class="pre">'https://aiida.materialscloud.org/autowannier/optimade',</span> <span class="pre">'mcloud.stoceriaitf':</span> <span class="pre">'https://aiida.materialscloud.org/stoceriaitf/optimade',</span> <span class="pre">'mcloud.tc-applicability':</span> <span class="pre">'https://aiida.materialscloud.org/tc-applicability/optimade',</span> <span class="pre">'mcloud.tin-antimony-sulfoiodide':</span> <span class="pre">'https://aiida.materialscloud.org/tin-antimony-sulfoiodide/optimade',</span> <span class="pre">'mp':</span> <span class="pre">'https://optimade.materialsproject.org',</span> <span class="pre">'mpdd':</span> <span class="pre">'http://mpddoptimade.phaseslab.org',</span> <span class="pre">'mpds':</span> <span class="pre">'https://api.mpds.io',</span> <span class="pre">'nmd':</span> <span class="pre">'https://nomad-lab.eu/prod/rae/optimade/',</span> <span class="pre">'odbx':</span> <span class="pre">'https://optimade.odbx.science',</span> <span class="pre">'odbx.gnome':</span> <span class="pre">'https://optimade-gnome.odbx.science',</span> <span class="pre">'odbx.odbx_misc':</span> <span class="pre">'https://optimade-misc.odbx.science',</span> <span class="pre">'omdb.omdb_production':</span> <span class="pre">'https://optimade.openmaterialsdb.se',</span> <span class="pre">'oqmd':</span> <span class="pre">'https://oqmd.org/optimade/',</span> <span class="pre">'tcod':</span> <span class="pre">'https://www.crystallography.net/tcod/optimade',</span> <span class="pre">'twodmatpedia':</span> <span class="pre">'http://optimade.2dmatpedia.org'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.aliases" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'aflow':</span> <span class="pre">'https://aflow.org/API/optimade/',</span> <span class="pre">'alexandria':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbe':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbesol':</span> <span class="pre">'https://alexandria.icams.rub.de/pbesol',</span> <span class="pre">'cmr':</span> <span class="pre">'https://cmr-optimade.fysik.dtu.dk',</span> <span class="pre">'cod':</span> <span class="pre">'https://www.crystallography.net/cod/optimade',</span> <span class="pre">'jarvis':</span> <span class="pre">'https://jarvis.nist.gov/optimade/jarvisdft',</span> <span class="pre">'mcloud.2dtopo':</span> <span class="pre">'https://aiida.materialscloud.org/2dtopo/optimade',</span> <span class="pre">'mcloud.curated-cofs':</span> <span class="pre">'https://aiida.materialscloud.org/curated-cofs/optimade',</span> <span class="pre">'mcloud.mc2d':</span> <span class="pre">'https://aiida.materialscloud.org/mc2d/optimade',</span> <span class="pre">'mcloud.mc3d':</span> <span class="pre">'https://aiida.materialscloud.org/mc3d/optimade',</span> <span class="pre">'mcloud.optimade-sample':</span> <span class="pre">'https://aiida.materialscloud.org/optimade-sample/optimade',</span> <span class="pre">'mcloud.pyrene-mofs':</span> <span class="pre">'https://aiida.materialscloud.org/pyrene-mofs/optimade',</span> <span class="pre">'mcloud.scdm':</span> <span class="pre">'https://aiida.materialscloud.org/autowannier/optimade',</span> <span class="pre">'mcloud.stoceriaitf':</span> <span class="pre">'https://aiida.materialscloud.org/stoceriaitf/optimade',</span> <span class="pre">'mcloud.tc-applicability':</span> <span class="pre">'https://aiida.materialscloud.org/tc-applicability/optimade',</span> <span class="pre">'mcloud.tin-antimony-sulfoiodide':</span> <span class="pre">'https://aiida.materialscloud.org/tin-antimony-sulfoiodide/optimade',</span> <span class="pre">'mp':</span> <span class="pre">'https://optimade.materialsproject.org',</span> <span class="pre">'mpdd':</span> <span class="pre">'http://mpddoptimade.phaseslab.org',</span> <span class="pre">'mpds':</span> <span class="pre">'https://api.mpds.io',</span> <span class="pre">'nmd':</span> <span class="pre">'https://nomad-lab.eu/prod/rae/optimade/',</span> <span class="pre">'odbx':</span> <span class="pre">'https://optimade.odbx.science',</span> <span class="pre">'odbx.gnome':</span> <span class="pre">'https://optimade-gnome.odbx.science',</span> <span class="pre">'odbx.odbx_misc':</span> <span class="pre">'https://optimade-misc.odbx.science',</span> <span class="pre">'omdb.omdb_production':</span> <span class="pre">'https://optimade.openmaterialsdb.se',</span> <span class="pre">'oqmd':</span> <span class="pre">'https://oqmd.org/optimade/',</span> <span class="pre">'tcod':</span> <span class="pre">'https://www.crystallography.net/tcod/optimade',</span> <span class="pre">'twodmatpedia':</span> <span class="pre">'http://optimade.2dmatpedia.org'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.aliases" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.describe">
-<span class="sig-name descname"><span class="pre">describe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/optimade.py#L185-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.describe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">describe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/optimade.py#L185-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.describe" title="Link to this definition"></a></dt>
 <dd><p>Human-readable information about the resources being searched by the OptimadeRester.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_snls">
-<span class="sig-name descname"><span class="pre">get_snls</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/optimade.py#L267-L308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_snls</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/optimade.py#L267-L308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls" title="Link to this definition"></a></dt>
 <dd><p>Retrieve StructureNL from OPTIMADE providers.</p>
 <p>A StructureNL is an object provided by pymatgen which combines Structure with
 associated metadata, such as the URL is was downloaded from and any additional namespaced
@@ -483,7 +485,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter">
-<span class="sig-name descname"><span class="pre">get_snls_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/optimade.py#L327-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_snls_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/optimade.py#L327-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter" title="Link to this definition"></a></dt>
 <dd><p>Get structures satisfying a given OPTIMADE filter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -503,7 +505,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_structures">
-<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/optimade.py#L231-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/optimade.py#L231-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures" title="Link to this definition"></a></dt>
 <dd><p>Retrieve Structures from OPTIMADE providers.</p>
 <p>Not all functionality of OPTIMADE is currently exposed in this convenience method. To
 use a custom filter, call get_structures_with_filter().</p>
@@ -534,7 +536,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter">
-<span class="sig-name descname"><span class="pre">get_structures_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/optimade.py#L310-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structures_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/optimade.py#L310-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter" title="Link to this definition"></a></dt>
 <dd><p>Get structures satisfying a given OPTIMADE filter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -551,12 +553,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields">
-<span class="sig-name descname"><span class="pre">mandatory_response_fields</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lattice_vectors',</span> <span class="pre">'cartesian_site_positions',</span> <span class="pre">'species',</span> <span class="pre">'species_at_sites')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mandatory_response_fields</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lattice_vectors',</span> <span class="pre">'cartesian_site_positions',</span> <span class="pre">'species',</span> <span class="pre">'species_at_sites')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.refresh_aliases">
-<span class="sig-name descname"><span class="pre">refresh_aliases</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">providers_url</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'https://providers.optimade.org/providers.json'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/optimade.py#L594-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.refresh_aliases" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">refresh_aliases</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">providers_url</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'https://providers.optimade.org/providers.json'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/optimade.py#L594-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.refresh_aliases" title="Link to this definition"></a></dt>
 <dd><p>Update available OPTIMADE structure resources based on the current list of OPTIMADE
 providers.</p>
 </dd></dl>
@@ -565,37 +567,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Provider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_url</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">homepage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/optimade.py#L28-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Provider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_url</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">homepage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../ext/optimade.py#L28-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>TODO: Import optimade-python-tool’s data structures will make more sense.</p>
 <p>Create new instance of Provider(name, base_url, description, homepage, prefix)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.base_url">
-<span class="sig-name descname"><span class="pre">base_url</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.base_url" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">base_url</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.base_url" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.description">
-<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.description" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.homepage">
-<span class="sig-name descname"><span class="pre">homepage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.homepage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">homepage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.homepage" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.name">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.name" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.prefix">
-<span class="sig-name descname"><span class="pre">prefix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.prefix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prefix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.prefix" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.html b/docs/pymatgen.html
index 51e1310475d..35a19730f93 100644
--- a/docs/pymatgen.html
+++ b/docs/pymatgen.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen namespace &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen namespace &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
@@ -36,7 +38,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -6396,12 +6398,6 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </ul>
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.UnconvergedVASPWarning"><code class="docutils literal notranslate"><span class="pre">UnconvergedVASPWarning</span></code></a></li>
-<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir"><code class="docutils literal notranslate"><span class="pre">VaspDir</span></code></a><ul>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir.FILE_MAPPINGS"><code class="docutils literal notranslate"><span class="pre">VaspDir.FILE_MAPPINGS</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir.get_files_by_name"><code class="docutils literal notranslate"><span class="pre">VaspDir.get_files_by_name()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir.reset"><code class="docutils literal notranslate"><span class="pre">VaspDir.reset()</span></code></a></li>
-</ul>
-</li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspParseError"><code class="docutils literal notranslate"><span class="pre">VaspParseError</span></code></a></li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun"><code class="docutils literal notranslate"><span class="pre">Vasprun</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.ionic_steps"><code class="docutils literal notranslate"><span class="pre">Vasprun.ionic_steps</span></code></a></li>
@@ -6963,6 +6959,12 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="pymatgen.io.html#module-pymatgen.io.common">pymatgen.io.common module</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.PMGDir"><code class="docutils literal notranslate"><span class="pre">PMGDir</span></code></a><ul>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.PMGDir.FILE_MAPPINGS"><code class="docutils literal notranslate"><span class="pre">PMGDir.FILE_MAPPINGS</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.PMGDir.get_files_by_name"><code class="docutils literal notranslate"><span class="pre">PMGDir.get_files_by_name()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.PMGDir.reset"><code class="docutils literal notranslate"><span class="pre">PMGDir.reset()</span></code></a></li>
+</ul>
+</li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.VolumetricData"><code class="docutils literal notranslate"><span class="pre">VolumetricData</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.VolumetricData.structure"><code class="docutils literal notranslate"><span class="pre">VolumetricData.structure</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.VolumetricData.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">VolumetricData.is_spin_polarized</span></code></a></li>
diff --git a/docs/pymatgen.io.abinit.html b/docs/pymatgen.io.abinit.html
index 928989239cb..cd74319ea59 100644
--- a/docs/pymatgen.io.abinit.html
+++ b/docs/pymatgen.io.abinit.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.abinit package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.abinit package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.abinit.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
@@ -36,7 +38,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -542,12 +544,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Low-level classes and functions to work with Abinit input files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.AbivarAble">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbivarAble</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L307-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbivarAble</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L307-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>An AbivarAble object provides a method to_abivars that returns a dictionary with the abinit variables.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L310-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L310-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
@@ -555,12 +557,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Constraints">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Constraints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1017-L1022"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Constraints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1017-L1022"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>Define the constraints for structural relaxation.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Constraints.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1020-L1022"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1020-L1022"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with Abinit variables.</p>
 </dd></dl>
 
@@ -568,7 +570,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Electrons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L571-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Electrons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L571-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The electronic degrees of freedom.</p>
 <p>Constructor for Electrons object.</p>
@@ -582,37 +584,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L616-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L616-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON friendly dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L630-L639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L630-L639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.nspden">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspden</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspden" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspden</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspden" title="Link to this definition"></a></dt>
 <dd><p>Number of independent density components.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.nspinor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspinor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspinor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspinor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspinor" title="Link to this definition"></a></dt>
 <dd><p>Number of independent spinor components.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.nsppol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nsppol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nsppol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nsppol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nsppol" title="Link to this definition"></a></dt>
 <dd><p>Number of independent spin polarizations.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L641-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L641-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary with Abinit variables.</p>
 </dd></dl>
 
@@ -620,7 +622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElectronsAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L513-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElectronsAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L513-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Variables controlling the SCF/NSCF algorithm.</p>
 <dl class="field-list simple">
@@ -641,19 +643,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L554-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L554-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get JSON-able dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L562-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L562-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L550-L552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L550-L552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with Abinit input variables.</p>
 </dd></dl>
 
@@ -661,7 +663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcHamiltonian</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_loband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mbpt_sciss</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coulomb_mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mdf_epsinf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exc_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'TDA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'haydock'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_lf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_freq_mesh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zcut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1556-L1705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcHamiltonian</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_loband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mbpt_sciss</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coulomb_mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mdf_epsinf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exc_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'TDA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'haydock'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_lf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_freq_mesh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zcut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1556-L1705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>Contain parameters for the solution of the Bethe-Salpeter equation.</p>
 <dl class="field-list simple">
@@ -685,31 +687,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inclvkb</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inclvkb</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb" title="Link to this definition"></a></dt>
 <dd><p>Treatment of the dipole matrix element (NC pseudos, default is 2).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1670-L1705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1670-L1705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_cg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_cg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg" title="Link to this definition"></a></dt>
 <dd><p>True if we are using the conjugate gradient method.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_direct_diago</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_direct_diago</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago" title="Link to this definition"></a></dt>
 <dd><p>True if we are performing the direct diagonalization of the BSE Hamiltonian.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_haydock</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_haydock</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock" title="Link to this definition"></a></dt>
 <dd><p>True if we are using the Haydock iterative technique.</p>
 </dd></dl>
 
@@ -717,7 +719,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.HilbertTransform">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HilbertTransform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nomegasf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">domegasf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spmeth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nfreqre</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freqremax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nfreqim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freqremin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1253-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HilbertTransform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nomegasf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">domegasf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spmeth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nfreqre</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freqremax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nfreqim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freqremin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1253-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>Parameters for the Hilbert-transform method (Screening code)
 i.e. the parameters defining the frequency mesh used for the spectral function
@@ -737,7 +739,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1291-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1291-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
@@ -745,7 +747,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KSampling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">KSamplingModes.monkhorst</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_shifts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L666-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KSampling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">KSamplingModes.monkhorst</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_shifts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L666-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Input variables defining the K-point sampling.</p>
 <p>Highly flexible constructor for KSampling objects. The flexibility comes
@@ -790,13 +792,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L990-L1005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L990-L1005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get JSON-able dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.automatic_density">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shifts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L941-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.automatic_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shifts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L941-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.automatic_density" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoint object based on a structure and a kpoint
 density. Uses Gamma centered meshes for hexagonal cells and Monkhorst-Pack grids otherwise.</p>
 <dl class="simple">
@@ -816,19 +818,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.explicit_path">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explicit_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpath_bounds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L936-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.explicit_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explicit_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpath_bounds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L936-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.explicit_path" title="Link to this definition"></a></dt>
 <dd><p>See _path for the meaning of the variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1007-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1007-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.gamma_centered">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_centered</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L799-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_centered" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_centered</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L799-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_centered" title="Link to this definition"></a></dt>
 <dd><p>Convenient static constructor for an automatic Gamma centered Kpoint grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -848,19 +850,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.gamma_only">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_only</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L794-L797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_only" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_only</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L794-L797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_only" title="Link to this definition"></a></dt>
 <dd><p>Gamma-only sampling.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_homogeneous</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_homogeneous</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous" title="Link to this definition"></a></dt>
 <dd><p>Homogeneous sampling.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.monkhorst">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shiftk</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L822-L851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shiftk</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L822-L851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst" title="Link to this definition"></a></dt>
 <dd><p>Convenient static constructor for a Monkhorst-Pack mesh.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -879,7 +881,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L853-L889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L853-L889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic" title="Link to this definition"></a></dt>
 <dd><p>Convenient static constructor for an automatic Monkhorst-Pack mesh.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -898,13 +900,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.path_from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L927-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.path_from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L927-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.path_from_structure" title="Link to this definition"></a></dt>
 <dd><p>See _path for the meaning of the variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L986-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L986-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with Abinit variables.</p>
 </dd></dl>
 
@@ -912,29 +914,29 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KSamplingModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L657-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KSamplingModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L657-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum if the different samplings of the BZ.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes.automatic">
-<span class="sig-name descname"><span class="pre">automatic</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.automatic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">automatic</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.automatic" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst">
-<span class="sig-name descname"><span class="pre">monkhorst</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">monkhorst</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes.path">
-<span class="sig-name descname"><span class="pre">path</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">path</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.path" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ModelDielectricFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ModelDielectricFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mdf_epsinf</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1306-L1318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ModelDielectricFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mdf_epsinf</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1306-L1318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>Model dielectric function used for BSE calculation.</p>
 <dl class="field-list simple">
@@ -944,7 +946,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1316-L1318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1316-L1318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary with abinit variables.</p>
 </dd></dl>
 
@@ -952,7 +954,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PPModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'godby'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plasmon_freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1164-L1250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PPModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'godby'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plasmon_freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1164-L1250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parameters defining the plasmon-pole technique.
 The common way to instantiate a PPModel object is via the class method PPModel.as_ppmodel(string).</p>
@@ -966,13 +968,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1238-L1245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1238-L1245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get JSON-able dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_ppmodel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1170-L1194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_ppmodel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1170-L1194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel" title="Link to this definition"></a></dt>
 <dd><p>Constructs an instance of PPModel from obj.</p>
 <dl class="simple">
 <dt>Accepts obj in the form:</dt><dd><ul class="simple">
@@ -985,19 +987,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1247-L1250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1247-L1250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_noppmodel</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1233-L1236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_noppmodel</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1233-L1236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel" title="Link to this definition"></a></dt>
 <dd><p>Calculation without plasmon-pole model.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1227-L1231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1227-L1231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary with Abinit variables.</p>
 </dd></dl>
 
@@ -1005,39 +1007,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PPModelModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1153-L1161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PPModelModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1153-L1161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Different kind of plasmon-pole models.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.farid">
-<span class="sig-name descname"><span class="pre">farid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.farid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">farid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.farid" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.godby">
-<span class="sig-name descname"><span class="pre">godby</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.godby" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">godby</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.godby" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.hybersten">
-<span class="sig-name descname"><span class="pre">hybersten</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.hybersten" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hybersten</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.hybersten" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.linden">
-<span class="sig-name descname"><span class="pre">linden</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.linden" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">linden</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.linden" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel">
-<span class="sig-name descname"><span class="pre">noppmodel</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">noppmodel</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxationMethod</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1025-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxationMethod</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1025-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This object stores the variables for the (constrained) structural optimization
 ionmov and optcell specify the type of relaxation.
@@ -1062,53 +1064,53 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT">
-<span class="sig-name descname"><span class="pre">IONMOV_DEFAULT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">IONMOV_DEFAULT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT">
-<span class="sig-name descname"><span class="pre">OPTCELL_DEFAULT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">OPTCELL_DEFAULT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1136-L1141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1136-L1141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Convert to dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_and_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1086-L1095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_and_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1086-L1095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell" title="Link to this definition"></a></dt>
 <dd><p>Relax atomic positions as well as unit cell.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1079-L1084"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1079-L1084"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only" title="Link to this definition"></a></dt>
 <dd><p>Relax atomic positions, keep unit cell fixed.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1143-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1143-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dictionary.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">move_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">move_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms" title="Link to this definition"></a></dt>
 <dd><p>True if atoms must be moved.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">move_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">move_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell" title="Link to this definition"></a></dt>
 <dd><p>True if lattice parameters must be optimized.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1107-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1107-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
@@ -1116,7 +1118,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Screening">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Screening</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'RPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sc_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'one_shot'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hilbert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutwfn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inclvkb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1326-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Screening</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'RPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sc_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'one_shot'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hilbert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutwfn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inclvkb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1326-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>This object defines the parameters used for the
 computation of the screening function.</p>
@@ -1135,13 +1137,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Screening.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1399-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1399-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Screening.use_hilbert">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_hilbert</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.use_hilbert" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_hilbert</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.use_hilbert" title="Link to this definition"></a></dt>
 <dd><p>True if we are using the Hilbert transform method.</p>
 </dd></dl>
 
@@ -1149,7 +1151,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SelfEnergy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sc_mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutsigx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screening</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gw_qprange</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppmodel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutwfn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gwpara</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1421-L1553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SelfEnergy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sc_mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutsigx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screening</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gw_qprange</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppmodel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutwfn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gwpara</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1421-L1553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>Define the parameters used for the computation of the self-energy.</p>
 <dl class="field-list simple">
@@ -1171,25 +1173,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gwcalctyp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gwcalctyp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp" title="Link to this definition"></a></dt>
 <dd><p>The value of the gwcalctyp input variable.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symsigma</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symsigma</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma" title="Link to this definition"></a></dt>
 <dd><p>1 if symmetries can be used to reduce the number of q-points.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L1528-L1553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L1528-L1553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_ppmodel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_ppmodel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel" title="Link to this definition"></a></dt>
 <dd><p>True if we are using the plasmon-pole approximation.</p>
 </dd></dl>
 
@@ -1197,7 +1199,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Smearing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">occopt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tsmear</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L404-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Smearing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">occopt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tsmear</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L404-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Variables defining the smearing technique. The preferred way to instantiate
 a <cite>Smearing</cite> object is via the class method Smearing.as_smearing(string).</p>
@@ -1211,13 +1213,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L498-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L498-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-friendly dict representation of Smearing.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.as_smearing">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_smearing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L447-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_smearing" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_smearing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L447-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_smearing" title="Link to this definition"></a></dt>
 <dd><p>Constructs an instance of <cite>Smearing</cite> from obj. Accepts obj in the form:</p>
 <blockquote>
 <div><ul class="simple">
@@ -1231,25 +1233,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L507-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L507-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.mode">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mode</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.mode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mode</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.mode" title="Link to this definition"></a></dt>
 <dd><p>String with smearing technique.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.nosmearing">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nosmearing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L487-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.nosmearing" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nosmearing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L487-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.nosmearing" title="Link to this definition"></a></dt>
 <dd><p>For calculations without smearing.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L492-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L492-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary with Abinit variables.</p>
 </dd></dl>
 
@@ -1257,7 +1259,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsppol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspden</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L352-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsppol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspden</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L352-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple" title="pymatgen.io.abinit.abiobjects.SpinModeTuple"><code class="xref py py-class docutils literal notranslate"><span class="pre">SpinModeTuple</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Different configurations of the electron density as implemented in abinit:
 One can use as_spinmode to construct the object via SpinMode.as_spinmode
@@ -1274,25 +1276,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Create new instance of SpinModeTuple(mode, nsppol, nspinor, nspden)</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L383-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L383-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-friendly dict representation of SpinMode.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_spinmode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L367-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_spinmode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L367-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode" title="Link to this definition"></a></dt>
 <dd><p>Convert obj into a <cite>SpinMode</cite> instance.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L389-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L389-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L379-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L379-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with Abinit input variables.</p>
 </dd></dl>
 
@@ -1300,30 +1302,30 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinModeTuple">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinModeTuple</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsppol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspinor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspden</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L345-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinModeTuple</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsppol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspinor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspden</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L345-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of SpinModeTuple(mode, nsppol, nspinor, nspden)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinModeTuple.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.mode" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinModeTuple.nspden">
-<span class="sig-name descname"><span class="pre">nspden</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nspden" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nspden</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nspden" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinModeTuple.nspinor">
-<span class="sig-name descname"><span class="pre">nspinor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nspinor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nspinor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nspinor" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinModeTuple.nsppol">
-<span class="sig-name descname"><span class="pre">nsppol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nsppol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nsppol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nsppol" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -1331,7 +1333,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.contract">
-<span class="sig-name descname"><span class="pre">contract</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L284-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.contract" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contract</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L284-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.contract" title="Link to this definition"></a></dt>
 <dd><p class="rubric">Examples</p>
 <p>assert contract(“1 1 1 2 2 3”) == “3*1 2*2 1*3”
 assert contract(“1 1 3 2 3”) == “2*1 1*3 1*2 1*3”.</p>
@@ -1339,7 +1341,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.lattice_from_abivars">
-<span class="sig-name descname"><span class="pre">lattice_from_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L24-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.lattice_from_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice_from_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L24-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.lattice_from_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a <cite>Lattice</cite> object from a dictionary with the Abinit variables <cite>acell</cite>
 and either <cite>rprim</cite> in Bohr or <cite>angdeg</cite>. If acell is not given, the Abinit default
 of [1, 1, 1] Bohr is used.</p>
@@ -1354,7 +1356,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.species_by_znucl">
-<span class="sig-name descname"><span class="pre">species_by_znucl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L165-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.species_by_znucl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">species_by_znucl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L165-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.species_by_znucl" title="Link to this definition"></a></dt>
 <dd><p>Get list of unique specie found in structure <strong>ordered according to sites</strong>.</p>
 <p class="rubric">Example</p>
 <p>Site0: 0.5 0 0 O
@@ -1364,7 +1366,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.structure_from_abivars">
-<span class="sig-name descname"><span class="pre">structure_from_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L99-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_from_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_from_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L99-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_from_abivars" title="Link to this definition"></a></dt>
 <dd><p>Build a Structure object from a dictionary with ABINIT variables.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1387,7 +1389,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.structure_to_abivars">
-<span class="sig-name descname"><span class="pre">structure_to_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">enforce_znucl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enforce_typat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abiobjects.py#L187-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_to_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">enforce_znucl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enforce_typat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abiobjects.py#L187-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Receives a structure and returns a dictionary with ABINIT variables.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1408,7 +1410,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 It also provides tools to analyze and to visualize the parallel efficiency.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L637-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L637-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Container class storing the timing results.</p>
 <dl class="field-list simple">
@@ -1423,7 +1425,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram">
-<span class="sig-name descname"><span class="pre">cpuwall_histogram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L804-L836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cpuwall_histogram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L804-L836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram" title="Link to this definition"></a></dt>
 <dd><p>Plot histogram with cpu- and wall-time on axis <cite>ax</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1477,44 +1479,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe">
-<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L713-L729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L713-L729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Return a pandas DataFrame with entries sorted according to <cite>sort_key</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_section">
-<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L674-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_section" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L674-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_section" title="Link to this definition"></a></dt>
 <dd><p>Return section associated to <cite>section_name</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_values">
-<span class="sig-name descname"><span class="pre">get_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L731-L739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L731-L739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_values" title="Link to this definition"></a></dt>
 <dd><p>Return a list of values associated to a particular list of keys.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values">
-<span class="sig-name descname"><span class="pre">names_and_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minval</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L741-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">names_and_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minval</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L741-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values" title="Link to this definition"></a></dt>
 <dd><p>Select the entries whose value[key] is &gt;= minval or whose fraction[key] is &gt;= minfract
 Return the names of the sections and the corresponding values.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.ncpus">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncpus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.ncpus" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncpus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.ncpus" title="Link to this definition"></a></dt>
 <dd><p>Total number of CPUs employed.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.order_sections">
-<span class="sig-name descname"><span class="pre">order_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L800-L802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.order_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L800-L802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.order_sections" title="Link to this definition"></a></dt>
 <dd><p>Sort sections according to the value of key.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.pie">
-<span class="sig-name descname"><span class="pre">pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L838-L857"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.pie" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L838-L857"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.pie" title="Link to this definition"></a></dt>
 <dd><p>Plot pie chart for this timer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1572,7 +1574,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist">
-<span class="sig-name descname"><span class="pre">scatter_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L859-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scatter_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L859-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist" title="Link to this definition"></a></dt>
 <dd><p>Scatter plot + histogram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1626,25 +1628,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections">
-<span class="sig-name descname"><span class="pre">sum_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L796-L798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sum_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L796-L798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections" title="Link to this definition"></a></dt>
 <dd><p>Sum value of keys.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.to_csv">
-<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fileobj=&lt;_io.TextIOWrapper</span> <span class="pre">name='&lt;stdout&gt;'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L682-L694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_csv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fileobj=&lt;_io.TextIOWrapper</span> <span class="pre">name='&lt;stdout&gt;'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L682-L694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_csv" title="Link to this definition"></a></dt>
 <dd><p>Write data on file fileobj using CSV format.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.to_table">
-<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L696-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_table" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L696-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_table" title="Link to this definition"></a></dt>
 <dd><p>Return a table (list of lists) with timer data.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.totable">
-<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L696-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.totable" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L696-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.totable" title="Link to this definition"></a></dt>
 <dd><p>Return a table (list of lists) with timer data.</p>
 </dd></dl>
 
@@ -1652,14 +1654,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L36-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L36-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>Errors raised by AbinitTimerParser.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L40-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L40-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Iterable</span></code></p>
 <p>Responsible for parsing a list of output files, extracting the timing results
 and analyzing the results.
@@ -1673,36 +1675,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.BEGIN_TAG">
-<span class="sig-name descname"><span class="pre">BEGIN_TAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'-&lt;BEGIN_TIMER'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.BEGIN_TAG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BEGIN_TAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'-&lt;BEGIN_TIMER'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.BEGIN_TAG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.END_TAG">
-<span class="sig-name descname"><span class="pre">END_TAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'-&lt;END_TIMER&gt;'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.END_TAG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">END_TAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'-&lt;END_TIMER&gt;'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.END_TAG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.Error">
-<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L36-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.Error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L36-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.Error" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParseError" title="pymatgen.io.abinit.abitimer.AbinitTimerParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitTimerParseError</span></code></a></p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filenames</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filenames</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames" title="Link to this definition"></a></dt>
 <dd><p>List of files that have been parsed successfully.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections">
-<span class="sig-name descname"><span class="pre">get_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L233-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L233-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections" title="Link to this definition"></a></dt>
 <dd><p>Get the list of sections stored in self.timers() given <cite>section_name</cite>
 A fake section is returned if the timer does not have section_name.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.parse">
-<span class="sig-name descname"><span class="pre">parse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L103-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.parse" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L103-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.parse" title="Link to this definition"></a></dt>
 <dd><p>Read and parse a filename or a list of filenames.
 Files that cannot be opened are ignored. A single filename may also be given.</p>
 <dl class="field-list simple">
@@ -1714,7 +1716,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency">
-<span class="sig-name descname"><span class="pre">pefficiency</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L248-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pefficiency</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L248-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency" title="Link to this definition"></a></dt>
 <dd><p>Analyze the parallel efficiency.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1725,13 +1727,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all">
-<span class="sig-name descname"><span class="pre">plot_all</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">show</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L493-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_all</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">show</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L493-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all" title="Link to this definition"></a></dt>
 <dd><p>Call all plot methods provided by the parser.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency">
-<span class="sig-name descname"><span class="pre">plot_efficiency</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">what</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'good+bad'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L331-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_efficiency</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">what</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'good+bad'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L331-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency" title="Link to this definition"></a></dt>
 <dd><p>Plot the parallel efficiency.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1805,7 +1807,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie">
-<span class="sig-name descname"><span class="pre">plot_pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L406-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L406-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie" title="Link to this definition"></a></dt>
 <dd><p>Plot pie charts of the different timers.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1859,7 +1861,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist">
-<span class="sig-name descname"><span class="pre">plot_stacked_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L431-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_stacked_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L431-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist" title="Link to this definition"></a></dt>
 <dd><p>Plot stacked histogram of the different timers.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1916,26 +1918,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names">
-<span class="sig-name descname"><span class="pre">section_names</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordkey</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L211-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">section_names</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordkey</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L211-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names" title="Link to this definition"></a></dt>
 <dd><p>Get the names of sections ordered by ordkey.
 For the time being, the values are taken from the first timer.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize">
-<span class="sig-name descname"><span class="pre">summarize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L307-L329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">summarize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L307-L329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize" title="Link to this definition"></a></dt>
 <dd><p>Return pandas DataFrame with the most important results stored in the timers.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.timers">
-<span class="sig-name descname"><span class="pre">timers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mpi_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'0'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L205-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.timers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">timers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mpi_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'0'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L205-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.timers" title="Link to this definition"></a></dt>
 <dd><p>Return the list of timers associated to the given <cite>filename</cite> and MPI rank mpi_rank.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.walk">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">walk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ext</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.abo'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L63-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.walk" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">walk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ext</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.abo'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L63-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.walk" title="Link to this definition"></a></dt>
 <dd><p>Scan directory tree starting from top, look for files with extension <cite>ext</cite> and
 parse timing data.</p>
 <dl class="field-list simple">
@@ -1958,7 +1960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerSection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_fract</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_fract</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncalls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gflops</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L571-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerSection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_fract</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_fract</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncalls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gflops</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L571-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Record with the timing results associated to a section of code.</p>
 <dl class="field-list simple">
@@ -1976,40 +1978,40 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.FIELDS">
-<span class="sig-name descname"><span class="pre">FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('name',</span> <span class="pre">'wall_time',</span> <span class="pre">'wall_fract',</span> <span class="pre">'cpu_time',</span> <span class="pre">'cpu_fract',</span> <span class="pre">'ncalls',</span> <span class="pre">'gflops')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.FIELDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('name',</span> <span class="pre">'wall_time',</span> <span class="pre">'wall_fract',</span> <span class="pre">'cpu_time',</span> <span class="pre">'cpu_fract',</span> <span class="pre">'ncalls',</span> <span class="pre">'gflops')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.FIELDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS">
-<span class="sig-name descname"><span class="pre">NUMERIC_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('wall_time',</span> <span class="pre">'wall_fract',</span> <span class="pre">'cpu_time',</span> <span class="pre">'cpu_fract',</span> <span class="pre">'ncalls',</span> <span class="pre">'gflops')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NUMERIC_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('wall_time',</span> <span class="pre">'wall_fract',</span> <span class="pre">'cpu_time',</span> <span class="pre">'cpu_fract',</span> <span class="pre">'ncalls',</span> <span class="pre">'gflops')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS">
-<span class="sig-name descname"><span class="pre">STR_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('name',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STR_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('name',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.fake">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fake</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L587-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.fake" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fake</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L587-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.fake" title="Link to this definition"></a></dt>
 <dd><p>Return a fake section. Mainly used to fill missing entries if needed.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline">
-<span class="sig-name descname"><span class="pre">to_csvline</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_header</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L619-L627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_csvline</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_header</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L619-L627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline" title="Link to this definition"></a></dt>
 <dd><p>Return a string with data in CSV format. Add header if <cite>with_header</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict">
-<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L615-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L615-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the values as a dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple">
-<span class="sig-name descname"><span class="pre">to_tuple</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L611-L613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_tuple</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L611-L613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple" title="Link to this definition"></a></dt>
 <dd><p>Get the values as a tuple.</p>
 </dd></dl>
 
@@ -2017,7 +2019,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParallelEfficiency</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_idx</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L503-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParallelEfficiency</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_idx</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L503-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
 <p>Store results concerning the parallel efficiency of the job.</p>
 <dl class="field-list simple">
@@ -2030,19 +2032,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections">
-<span class="sig-name descname"><span class="pre">bad_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">criterion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L565-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bad_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">criterion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L565-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections" title="Link to this definition"></a></dt>
 <dd><p>Return first <cite>nmax</cite> sections with worst value of key <cite>key</cite> using criterion <cite>criterion</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections">
-<span class="sig-name descname"><span class="pre">good_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">criterion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L560-L563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">good_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">criterion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L560-L563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections" title="Link to this definition"></a></dt>
 <dd><p>Return first <cite>nmax</cite> sections with best value of key <cite>key</cite> using criterion <cite>criterion</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency.totable">
-<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L538-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.totable" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L538-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.totable" title="Link to this definition"></a></dt>
 <dd><p>Get table (list of lists) with timing results.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2058,7 +2060,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.alternate">
-<span class="sig-name descname"><span class="pre">alternate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">iterables</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/abitimer.py#L24-L33"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.alternate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alternate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">iterables</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/abitimer.py#L24-L33"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.alternate" title="Link to this definition"></a></dt>
 <dd><p>[a[0], b[0], … , a[1], b[1], …, a[n], b[n] …]
 &gt;&gt;&gt; alternate([1, 4], [2, 5], [3, 6])
 [1, 2, 3, 4, 5, 6].</p>
@@ -2072,18 +2074,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 For a more comprehensive implementation, use the AbinitInput object provided by AbiPy.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractInput</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L588-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractInput</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L588-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableMapping</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class defining the methods that must be implemented by Input objects.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.deepcopy">
-<span class="sig-name descname"><span class="pre">deepcopy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L623-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.deepcopy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">deepcopy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L623-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.deepcopy" title="Link to this definition"></a></dt>
 <dd><p>Deep copy of the input.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.pop_vars">
-<span class="sig-name descname"><span class="pre">pop_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L654-L666"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.pop_vars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pop_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L654-L666"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.pop_vars" title="Link to this definition"></a></dt>
 <dd><p>Remove the variables listed in keys.
 Return dictionary with the variables that have been removed.
 Unlike remove_vars, no exception is raised if the variables are not in the input.</p>
@@ -2098,7 +2100,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.remove_vars">
-<span class="sig-name descname"><span class="pre">remove_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable" title="pymatgen.io.abinit.variable.InputVariable"><span class="pre">InputVariable</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L668-L686"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.remove_vars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable" title="pymatgen.io.abinit.variable.InputVariable"><span class="pre">InputVariable</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L668-L686"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.remove_vars" title="Link to this definition"></a></dt>
 <dd><p>Remove the variables listed in keys.
 Return dictionary with the variables that have been removed.</p>
 <dl class="field-list simple">
@@ -2113,7 +2115,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.set_vars">
-<span class="sig-name descname"><span class="pre">set_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L627-L637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L627-L637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars" title="Link to this definition"></a></dt>
 <dd><p>Set the value of the variables.
 Return dict with the variables added to the input.</p>
 <p class="rubric">Example</p>
@@ -2122,7 +2124,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin">
-<span class="sig-name descname"><span class="pre">set_vars_ifnotin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L639-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_vars_ifnotin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L639-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin" title="Link to this definition"></a></dt>
 <dd><p>Set the value of the variables but only if the variable is not already present.
 Return dict with the variables added to the input.</p>
 <p class="rubric">Example</p>
@@ -2131,19 +2133,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.to_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L697-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.to_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L697-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.to_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string with the input.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.vars">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.vars" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.vars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with the input variables. Used to implement dict-like interface.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.write">
-<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'run.abi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L614-L621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.write" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'run.abi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L614-L621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.write" title="Link to this definition"></a></dt>
 <dd><p>Write the input file to file to filepath.</p>
 </dd></dl>
 
@@ -2151,7 +2153,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicAbinitInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><span class="pre">Pseudo</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abi_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abi_kwargs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L706-L997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicAbinitInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><span class="pre">Pseudo</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abi_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abi_kwargs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L706-L997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput" title="pymatgen.io.abinit.inputs.AbstractInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractInput</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store the ABINIT variables for a single dataset.</p>
 <dl class="field-list simple">
@@ -2172,49 +2174,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.Error">
-<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L702-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.Error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L702-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.Error" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="pymatgen.io.abinit.inputs.BasicAbinitInputError"><code class="xref py py-class docutils literal notranslate"><span class="pre">BasicAbinitInputError</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects">
-<span class="sig-name descname"><span class="pre">add_abiobjects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">abi_objects</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L795-L802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_abiobjects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">abi_objects</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L795-L802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects" title="Link to this definition"></a></dt>
 <dd><p>For a list of AbiVarable objects, add the corresponding variables to the input.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L766-L782"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L766-L782"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON interface used in pymatgen for easier serialization.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.comment">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.comment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.comment" title="Link to this definition"></a></dt>
 <dd><p>Optional string with comment. None if comment is not set.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L789-L793"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L789-L793"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON interface used in pymatgen for easier serialization.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.isnc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.isnc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.isnc" title="Link to this definition"></a></dt>
 <dd><p>True if norm-conserving calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw" title="Link to this definition"></a></dt>
 <dd><p>True if PAW calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars">
-<span class="sig-name descname"><span class="pre">new_with_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L974-L983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">new_with_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L974-L983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars" title="Link to this definition"></a></dt>
 <dd><p>Get a new input with the given variables.</p>
 <p class="rubric">Example</p>
 <p>new = input.new_with_vars(ecut=20)</p>
@@ -2222,39 +2224,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars">
-<span class="sig-name descname"><span class="pre">pop_irdvars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L992-L997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pop_irdvars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L992-L997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars" title="Link to this definition"></a></dt>
 <dd><p>Remove all the <cite>ird*</cite> variables present in self.
 Return dictionary with the variables that have been removed.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances">
-<span class="sig-name descname"><span class="pre">pop_tolerances</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L985-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pop_tolerances</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L985-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances" title="Link to this definition"></a></dt>
 <dd><p>Remove all the tolerance variables present in self.
 Return dictionary with the variables that have been removed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos" title="Link to this definition"></a></dt>
 <dd><p>List of <a href="#id9"><span class="problematic" id="id10">|Pseudo|</span></a> objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment">
-<span class="sig-name descname"><span class="pre">set_comment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L878-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_comment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L878-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment" title="Link to this definition"></a></dt>
 <dd><p>Set a comment to be included at the top of the file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling">
-<span class="sig-name descname"><span class="pre">set_gamma_sampling</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L910-L912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_gamma_sampling</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L910-L912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling" title="Link to this definition"></a></dt>
 <dd><p>Gamma-only sampling of the BZ.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh">
-<span class="sig-name descname"><span class="pre">set_kmesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shiftk</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptopt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L899-L908"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_kmesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shiftk</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptopt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L899-L908"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh" title="Link to this definition"></a></dt>
 <dd><p>Set the variables for the sampling of the BZ.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2269,7 +2271,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath">
-<span class="sig-name descname"><span class="pre">set_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptbounds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iscf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L914-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptbounds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iscf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L914-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath" title="Link to this definition"></a></dt>
 <dd><p>Set the variables for the computation of the electronic band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2284,7 +2286,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode">
-<span class="sig-name descname"><span class="pre">set_spin_mode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L941-L957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_spin_mode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L941-L957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode" title="Link to this definition"></a></dt>
 <dd><p>Set the variables used to the treat the spin degree of freedom.
 Return dictionary with the variables that have been removed.</p>
 <dl class="field-list simple">
@@ -2303,19 +2305,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L887-L896"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L887-L896"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Set structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.structure" title="Link to this definition"></a></dt>
 <dd><p>The <a href="#id11"><span class="problematic" id="id12">|Structure|</span></a> object associated to this input.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">post</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_pseudos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L821-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">post</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_pseudos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L821-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.to_str" title="Link to this definition"></a></dt>
 <dd><p>String representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2337,7 +2339,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.vars">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.vars" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.vars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with variables.</p>
 </dd></dl>
 
@@ -2345,14 +2347,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicAbinitInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L702-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicAbinitInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L702-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Base error class for exceptions raised by BasicAbinitInput.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicMultiDataset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndtset</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L1000-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicMultiDataset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndtset</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L1000-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This object is essentially a list of BasicAbinitInputs.
 that provides an easy-to-use interface to apply global changes to the
@@ -2405,85 +2407,85 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.Error">
-<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L702-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.Error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L702-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.Error" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="pymatgen.io.abinit.inputs.BasicAbinitInputError"><code class="xref py py-class docutils literal notranslate"><span class="pre">BasicAbinitInputError</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from">
-<span class="sig-name descname"><span class="pre">addnew_from</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dtindex</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L1208-L1210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">addnew_from</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dtindex</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L1208-L1210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from" title="Link to this definition"></a></dt>
 <dd><p>Add a new entry in the multidataset by copying the input with index dtindex.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">abinit_input</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L1191-L1197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">abinit_input</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L1191-L1197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.append" title="Link to this definition"></a></dt>
 <dd><p>Add a BasicAbinitInput to the list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy">
-<span class="sig-name descname"><span class="pre">deepcopy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L1216-L1218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">deepcopy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L1216-L1218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy" title="Link to this definition"></a></dt>
 <dd><p>Deep copy of the BasicMultiDataset.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.extend">
-<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">abinit_inputs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L1199-L1206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.extend" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">abinit_inputs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L1199-L1206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.extend" title="Link to this definition"></a></dt>
 <dd><p>Extends self with a list of BasicAbinitInputs.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput" title="pymatgen.io.abinit.inputs.BasicAbinitInput"><span class="pre">BasicAbinitInput</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L1084-L1102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput" title="pymatgen.io.abinit.inputs.BasicAbinitInput"><span class="pre">BasicAbinitInput</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L1084-L1102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs" title="Link to this definition"></a></dt>
 <dd><p>Construct a multidataset from a list of BasicAbinitInputs.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_same_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_same_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures" title="Link to this definition"></a></dt>
 <dd><p>True if all inputs in BasicMultiDataset are equal.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.isnc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.isnc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.isnc" title="Link to this definition"></a></dt>
 <dd><p>True if norm-conserving calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw" title="Link to this definition"></a></dt>
 <dd><p>True if PAW calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ndtset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ndtset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset" title="Link to this definition"></a></dt>
 <dd><p>Number of inputs in self.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos" title="Link to this definition"></a></dt>
 <dd><p>Abinit pseudopotentials.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">replicate_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndtset</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L1104-L1112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">replicate_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndtset</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L1104-L1112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input" title="Link to this definition"></a></dt>
 <dd><p>Construct a multidataset with ndtset from the BasicAbinitInput input.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets">
-<span class="sig-name descname"><span class="pre">split_datasets</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L1212-L1214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">split_datasets</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L1212-L1214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets" title="Link to this definition"></a></dt>
 <dd><p>Return list of BasicAbinitInputs.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_pseudos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L1228-L1293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_pseudos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L1228-L1293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.to_str" title="Link to this definition"></a></dt>
 <dd><p>String representation i.e. the input file read by Abinit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2494,7 +2496,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.write">
-<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'run.abi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L1295-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.write" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'run.abi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L1295-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.write" title="Link to this definition"></a></dt>
 <dd><p>Write ndset input files to disk. The name of the file
 is constructed from the dataset index e.g. run0.abi.</p>
 </dd></dl>
@@ -2503,7 +2505,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ShiftMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L135-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ShiftMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L135-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Mode used to generate the shifts for the k-point sampling.
 G: Gamma centered
@@ -2515,27 +2517,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.GammaCentered">
-<span class="sig-name descname"><span class="pre">GammaCentered</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'G'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.GammaCentered" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GammaCentered</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'G'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.GammaCentered" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack">
-<span class="sig-name descname"><span class="pre">MonkhorstPack</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'M'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MonkhorstPack</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'M'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric">
-<span class="sig-name descname"><span class="pre">OneSymmetric</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'O'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">OneSymmetric</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'O'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.Symmetric">
-<span class="sig-name descname"><span class="pre">Symmetric</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'S'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.Symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Symmetric</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'S'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.Symmetric" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.from_object">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_object</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L150-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.from_object" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_object</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L150-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.from_object" title="Link to this definition"></a></dt>
 <dd><p>Get an instance of ShiftMode based on the type of object passed. Converts strings to ShiftMode depending
 on the initial letter of the string. G for GammaCentered, M for MonkhorstPack,
 S for Symmetric, O for OneSymmetric.
@@ -2546,7 +2548,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.as_structure">
-<span class="sig-name descname"><span class="pre">as_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L113-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.as_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L113-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.as_structure" title="Link to this definition"></a></dt>
 <dd><p>Convert obj into a Structure. Accepts:</p>
 <blockquote>
 <div><ul class="simple">
@@ -2559,7 +2561,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.calc_shiftk">
-<span class="sig-name descname"><span class="pre">calc_shiftk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L479-L571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.calc_shiftk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_shiftk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L479-L571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.calc_shiftk" title="Link to this definition"></a></dt>
 <dd><p>Find the values of shiftk and nshiftk appropriated for the sampling of the Brillouin zone.</p>
 <p>When the primitive vectors of the lattice do NOT form a FCC or a BCC lattice,
 the usual (shifted) Monkhorst-Pack grids are formed by using nshiftk=1 and shiftk 0.5 0.5 0.5 .
@@ -2616,7 +2618,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ebands_input">
-<span class="sig-name descname"><span class="pre">ebands_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nscf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L308-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ebands_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ebands_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nscf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L308-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ebands_input" title="Link to this definition"></a></dt>
 <dd><p>Get a <a href="#id15"><span class="problematic" id="id16">|BasicMultiDataset|</span></a> object for band structure calculations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2646,7 +2648,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.gs_input">
-<span class="sig-name descname"><span class="pre">gs_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L260-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.gs_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gs_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L260-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.gs_input" title="Link to this definition"></a></dt>
 <dd><p>Get a BasicAbinitInput for ground-state calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2671,7 +2673,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ion_ioncell_relax_input">
-<span class="sig-name descname"><span class="pre">ion_ioncell_relax_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Monkhorst-pack'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L413-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ion_ioncell_relax_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ion_ioncell_relax_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Monkhorst-pack'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L413-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ion_ioncell_relax_input" title="Link to this definition"></a></dt>
 <dd><p>Get a <a href="#id29"><span class="problematic" id="id30">|BasicMultiDataset|</span></a> for a structural relaxation. The first dataset optimizes the
 atomic positions at fixed unit cell. The second datasets optimizes both ions and unit cell parameters.</p>
 <dl class="field-list simple">
@@ -2693,7 +2695,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.num_valence_electrons">
-<span class="sig-name descname"><span class="pre">num_valence_electrons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/inputs.py#L574-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.num_valence_electrons" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">num_valence_electrons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/inputs.py#L574-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.num_valence_electrons" title="Link to this definition"></a></dt>
 <dd><p>Get the number of valence electrons.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2708,7 +2710,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Wrapper for netCDF readers.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.AbinitHeader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L471-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L471-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">AttrDict</span></code></p>
 <p>Stores the values reported in the Abinit header.</p>
 <dl class="field-list simple">
@@ -2721,7 +2723,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.AbinitHeader.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L482-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L482-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_str" title="Link to this definition"></a></dt>
 <dd><p>String representation. kwargs are passed to <cite>pprint.pformat</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2735,7 +2737,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.AbinitHeader.to_string">
-<span class="sig-name descname"><span class="pre">to_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L482-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L482-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_string" title="Link to this definition"></a></dt>
 <dd><p>String representation. kwargs are passed to <cite>pprint.pformat</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2751,39 +2753,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EtsfReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L238-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EtsfReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L238-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader" title="pymatgen.io.abinit.netcdf.NetcdfReader"><code class="xref py py-class docutils literal notranslate"><span class="pre">NetcdfReader</span></code></a></p>
 <p>This object reads data from a file written according to the ETSF-IO specifications.</p>
 <p>We assume that the netcdf file contains at least the crystallographic section.</p>
 <p>Open the Netcdf file specified by path (read mode).</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols">
-<span class="sig-name descname"><span class="pre">chemical_symbols</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/netcdf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chemical_symbols</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/netcdf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols" title="Link to this definition"></a></dt>
 <dd><p>Chemical symbols char [number of atom species][symbol length].</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_hdr">
-<span class="sig-name descname"><span class="pre">read_abinit_hdr</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L269-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_hdr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_abinit_hdr</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L269-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_hdr" title="Link to this definition"></a></dt>
 <dd><p>Read the variables associated to the Abinit header.</p>
 <p>Return AbinitHeader</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_xcfunc">
-<span class="sig-name descname"><span class="pre">read_abinit_xcfunc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L264-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_xcfunc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_abinit_xcfunc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L264-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_xcfunc" title="Link to this definition"></a></dt>
 <dd><p>Read ixc from an Abinit file. Return XcFunc object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.read_structure">
-<span class="sig-name descname"><span class="pre">read_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls=&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L260-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls=&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L260-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the crystalline structure stored in the rootgrp.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.type_idx_from_symbol">
-<span class="sig-name descname"><span class="pre">type_idx_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L256-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.type_idx_from_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type_idx_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L256-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.type_idx_from_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the type index from the chemical symbol. Note python convention.</p>
 </dd></dl>
 
@@ -2791,14 +2793,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NO_DEFAULT">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NO_DEFAULT</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L67-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NO_DEFAULT" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NO_DEFAULT</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L67-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NO_DEFAULT" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Signal that read_value should raise an Error.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NetcdfReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L71-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NetcdfReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L71-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Wraps and extends netCDF4.Dataset. Read only mode. Supports with statements.</p>
 <dl class="simple">
@@ -2808,25 +2810,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Open the Netcdf file specified by path (read mode).</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.Error">
-<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L63-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.Error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L63-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.Error" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReaderError" title="pymatgen.io.abinit.netcdf.NetcdfReaderError"><code class="xref py py-class docutils literal notranslate"><span class="pre">NetcdfReaderError</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.close">
-<span class="sig-name descname"><span class="pre">close</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L107-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.close" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">close</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L107-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.close" title="Link to this definition"></a></dt>
 <dd><p>Close the file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.print_tree">
-<span class="sig-name descname"><span class="pre">print_tree</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L127-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.print_tree" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_tree</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L127-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.print_tree" title="Link to this definition"></a></dt>
 <dd><p>Print all the groups in the file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue">
-<span class="sig-name descname"><span class="pre">read_dimvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dimname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default=&lt;class</span> <span class="pre">'pymatgen.io.abinit.netcdf.NO_DEFAULT'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L133-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_dimvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dimname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default=&lt;class</span> <span class="pre">'pymatgen.io.abinit.netcdf.NO_DEFAULT'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L133-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue" title="Link to this definition"></a></dt>
 <dd><p>Get the value of a dimension.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2842,14 +2844,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_keys">
-<span class="sig-name descname"><span class="pre">read_keys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_cls=&lt;class</span> <span class="pre">'monty.collections.AttrDict'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L218-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_keys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_cls=&lt;class</span> <span class="pre">'monty.collections.AttrDict'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L218-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_keys" title="Link to this definition"></a></dt>
 <dd><p>Read a list of variables/dimensions from file. If a key is not present the corresponding
 entry in the output dictionary is set to None.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_value">
-<span class="sig-name descname"><span class="pre">read_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">varname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmode=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default=&lt;class</span> <span class="pre">'pymatgen.io.abinit.netcdf.NO_DEFAULT'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L157-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">varname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmode=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default=&lt;class</span> <span class="pre">'pymatgen.io.abinit.netcdf.NO_DEFAULT'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L157-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_value" title="Link to this definition"></a></dt>
 <dd><p>Get the values of variable with name varname in the group specified by path.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2870,19 +2872,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_variable">
-<span class="sig-name descname"><span class="pre">read_variable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">varname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L192-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_variable" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_variable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">varname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L192-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_variable" title="Link to this definition"></a></dt>
 <dd><p>Get the variable with name varname in the group specified by path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames">
-<span class="sig-name descname"><span class="pre">read_varnames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L150-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_varnames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L150-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames" title="Link to this definition"></a></dt>
 <dd><p>List of variable names stored in the group specified by path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree">
-<span class="sig-name descname"><span class="pre">walk_tree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L114-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">walk_tree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L114-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree" title="Link to this definition"></a></dt>
 <dd><p>Navigate all the groups in the file starting from top.
 If top is None, the root group is used.</p>
 </dd></dl>
@@ -2891,20 +2893,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReaderError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NetcdfReaderError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L63-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReaderError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NetcdfReaderError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L63-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReaderError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Base error class for NetcdfReader.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.as_etsfreader">
-<span class="sig-name descname"><span class="pre">as_etsfreader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L58-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.as_etsfreader" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_etsfreader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L58-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.as_etsfreader" title="Link to this definition"></a></dt>
 <dd><p>Return an EtsfReader. Accepts filename or EtsfReader.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.as_ncreader">
-<span class="sig-name descname"><span class="pre">as_ncreader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L49-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.as_ncreader" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_ncreader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L49-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.as_ncreader" title="Link to this definition"></a></dt>
 <dd><p>Convert file into a NetcdfReader instance.
 Returns reader, close_it where close_it is set to True
 if we have to close the file before leaving the procedure.</p>
@@ -2912,7 +2914,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.structure_from_ncdata">
-<span class="sig-name descname"><span class="pre">structure_from_ncdata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ncdata</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls=&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/netcdf.py#L299-L365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.structure_from_ncdata" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_from_ncdata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ncdata</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls=&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/netcdf.py#L299-L365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.structure_from_ncdata" title="Link to this definition"></a></dt>
 <dd><p>Read and return a pymatgen structure from a NetCDF file
 containing crystallographic data in the ETSF-IO format.</p>
 <dl class="field-list simple">
@@ -2933,14 +2935,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 pseudopotentials used in Abinit, and a parser to instantiate pseudopotential objects..</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitHeader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitHeader</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L630-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitHeader</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L630-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
 <p>Dictionary whose keys can be also accessed as attributes.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L445-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L445-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">Pseudo</span></code></a></p>
 <p>An AbinitPseudo is a pseudopotential whose file contains an abinit header.</p>
 <dl class="field-list simple">
@@ -2953,37 +2955,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.Z">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z" title="Link to this definition"></a></dt>
 <dd><p>The atomic number of the atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val" title="Link to this definition"></a></dt>
 <dd><p>Valence charge.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.l_local">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_local" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_local" title="Link to this definition"></a></dt>
 <dd><p>Angular momentum used for the local part.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.l_max">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_max" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_max" title="Link to this definition"></a></dt>
 <dd><p>Maximum angular momentum.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.summary" title="Link to this definition"></a></dt>
 <dd><p>Summary line reported in the ABINIT header.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc" title="Link to this definition"></a></dt>
 <dd><p>True if the pseudo can be used in a calculation with spin-orbit coupling.
 Base classes should provide a concrete implementation that computes this value.</p>
 </dd></dl>
@@ -2992,19 +2994,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Hint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Hint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L549-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Hint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L549-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Suggested value for the cutoff energy [Hartree units]
 and the cutoff energy for the dense grid (only for PAW pseudos).</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Hint.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L564-L571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L564-L571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary for MSONable protocol.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Hint.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L573-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L573-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build instance from dictionary (MSONable protocol).</p>
 </dd></dl>
 
@@ -3012,12 +3014,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcAbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summary</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L660-L848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcAbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summary</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L660-L848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="pymatgen.io.abinit.pseudos.AbinitHeader"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitHeader</span></code></a></p>
 <p>The abinit header found in the NC pseudopotential files.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fhi_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L707-L726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fhi_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L707-L726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the FHI abinit header. Example:</p>
 <dl class="simple">
 <dt>Troullier-Martins psp for element  Sc        Thu Oct 27 17:33:22 EDT 1994</dt><dd><p>21.00000   3.00000    940714                zatom, zion, pspdat
@@ -3029,7 +3031,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gth_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L743-L760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gth_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L743-L760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the GTH abinit header. Example:</p>
 <p>Goedecker-Teter-Hutter  Wed May  8 14:27:44 EDT 1996
 1   1   960508                     zatom,zion,pspdat
@@ -3044,7 +3046,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hgh_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L728-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hgh_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L728-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the HGH abinit header. Example:</p>
 <dl class="simple">
 <dt>Hartwigsen-Goedecker-Hutter psp for Ne,  from PRB58, 3641 (1998)</dt><dd><p>10   8  010605 zatom,zion,pspdat
@@ -3055,7 +3057,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oncvpsp_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L762-L788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oncvpsp_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L762-L788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the ONCVPSP abinit header. Example:</p>
 <dl>
 <dt>Li    ONCVPSP  r_core=  2.01  3.02</dt><dd><blockquote>
@@ -3082,7 +3084,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tm_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L790-L848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tm_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L790-L848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the TM abinit header. Example:</p>
 <p>Troullier-Martins psp for element Fm         Thu Oct 27 17:28:39 EDT 1994
 100.00000  14.00000    940714                zatom, zion, pspdat</p>
@@ -3104,7 +3106,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcAbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L506-L532"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcAbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L506-L532"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcPseudo" title="pymatgen.io.abinit.pseudos.NcPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">NcPseudo</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="pymatgen.io.abinit.pseudos.AbinitPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitPseudo</span></code></a></p>
 <p>Norm-conserving pseudopotential in the Abinit format.</p>
 <dl class="field-list simple">
@@ -3117,38 +3119,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z" title="Link to this definition"></a></dt>
 <dd><p>The atomic number of the atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val" title="Link to this definition"></a></dt>
 <dd><p>Number of valence electrons.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local" title="Link to this definition"></a></dt>
 <dd><p>Angular momentum used for the local part.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max" title="Link to this definition"></a></dt>
 <dd><p>Maximum angular momentum.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nlcc_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nlcc_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius at which the core charge vanish (i.e. cut-off in a.u.).
 Returns 0.0 if nlcc is not used.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary" title="Link to this definition"></a></dt>
 <dd><p>Summary line reported in the ABINIT header.</p>
 </dd></dl>
 
@@ -3156,26 +3158,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcPseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L387-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcPseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L387-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class defining the methods that must be implemented
 by the concrete classes representing norm-conserving pseudopotentials.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_nlcc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_nlcc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc" title="Link to this definition"></a></dt>
 <dd><p>True if the pseudo is generated with non-linear core correction.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nlcc_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nlcc_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius at which the core charge vanish (i.e. cut-off in a.u.).
 Returns 0.0 if nlcc is not used.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo.rcore">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rcore</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.rcore" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rcore</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.rcore" title="Link to this definition"></a></dt>
 <dd><p>Radius of the pseudization sphere in a.u.</p>
 </dd></dl>
 
@@ -3183,12 +3185,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitHeader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawAbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summary</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L851-L974"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawAbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summary</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L851-L974"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="pymatgen.io.abinit.pseudos.AbinitHeader"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitHeader</span></code></a></p>
 <p>The abinit header found in the PAW pseudopotential files.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L900-L974"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L900-L974"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the PAW abinit header. Examples:</p>
 <dl>
 <dt>Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5</dt><dd><blockquote>
@@ -3264,7 +3266,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitPseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawAbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L535-L546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawAbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L535-L546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="pymatgen.io.abinit.pseudos.PawPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">PawPseudo</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="pymatgen.io.abinit.pseudos.AbinitPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitPseudo</span></code></a></p>
 <p>Paw pseudopotential in the Abinit format.</p>
 <dl class="field-list simple">
@@ -3277,13 +3279,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius of the PAW sphere in a.u.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc" title="Link to this definition"></a></dt>
 <dd><p>True if the pseudo can be used in a calculation with spin-orbit coupling.
 Base classes should provide a concrete implementation that computes this value.</p>
 </dd></dl>
@@ -3292,19 +3294,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawPseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawPseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L415-L442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawPseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L415-L442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class that defines the methods that must be implemented
 by the concrete classes representing PAW pseudopotentials.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawPseudo.paw_radius">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo.paw_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo.paw_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius of the PAW sphere in a.u.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawPseudo.rcore">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rcore</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo.rcore" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rcore</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo.rcore" title="Link to this definition"></a></dt>
 <dd><p>Alias of paw_radius.</p>
 </dd></dl>
 
@@ -3312,7 +3314,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawXmlSetup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1167-L1503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawXmlSetup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1167-L1503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">Pseudo</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="pymatgen.io.abinit.pseudos.PawPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">PawPseudo</span></code></a></p>
 <p>Setup class for PawXml.</p>
 <dl class="field-list simple">
@@ -3322,49 +3324,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.Z">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z" title="Link to this definition"></a></dt>
 <dd><p>The atomic number of the atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val" title="Link to this definition"></a></dt>
 <dd><p>Number of valence electrons.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density">
-<span class="sig-name descname"><span class="pre">ae_core_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ae_core_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density" title="Link to this definition"></a></dt>
 <dd><p>The all-electron radial density.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves">
-<span class="sig-name descname"><span class="pre">ae_partial_waves</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ae_partial_waves</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with the AE partial waves indexed by state.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.l_local">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_local" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_local" title="Link to this definition"></a></dt>
 <dd><p>Angular momentum used for the local part.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.l_max">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_max" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_max" title="Link to this definition"></a></dt>
 <dd><p>Maximum angular momentum.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius of the PAW sphere in a.u.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities">
-<span class="sig-name descname"><span class="pre">plot_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L1385-L1409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L1385-L1409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities" title="Link to this definition"></a></dt>
 <dd><p>Plot the PAW densities.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3415,7 +3417,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors">
-<span class="sig-name descname"><span class="pre">plot_projectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L1442-L1466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_projectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L1442-L1466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors" title="Link to this definition"></a></dt>
 <dd><p>Plot the PAW projectors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3469,7 +3471,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves">
-<span class="sig-name descname"><span class="pre">plot_waves</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L1411-L1440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_waves</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L1411-L1440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves" title="Link to this definition"></a></dt>
 <dd><p>Plot the AE and the pseudo partial waves.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3526,43 +3528,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions">
-<span class="sig-name descname"><span class="pre">projector_functions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projector_functions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with the PAW projectors indexed by state.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density">
-<span class="sig-name descname"><span class="pre">pseudo_core_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pseudo_core_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density" title="Link to this definition"></a></dt>
 <dd><p>The pseudized radial density.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudo_partial_waves</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudo_partial_waves</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with the pseudo partial waves indexed by state.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.root">
-<span class="sig-name descname"><span class="pre">root</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.root" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">root</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.root" title="Link to this definition"></a></dt>
 <dd><p>Root tree of XML.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.summary" title="Link to this definition"></a></dt>
 <dd><p>String summarizing the most important properties.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc" title="Link to this definition"></a></dt>
 <dd><p>Here I assume that the ab-initio code can treat the SOC within the on-site approximation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs">
-<span class="sig-name descname"><span class="pre">yield_figs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1378-L1383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">yield_figs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1378-L1383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs" title="Link to this definition"></a></dt>
 <dd><p>This function <em>generates</em> a predefined list of matplotlib figures with minimal input from the user.</p>
 </dd></dl>
 
@@ -3570,31 +3572,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Pseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L88-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Pseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L88-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract base class defining the methods that must be
 implemented by the concrete pseudo-potential sub-classes.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.Z">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z" title="Link to this definition"></a></dt>
 <dd><p>The atomic number of the atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.Z_val">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z_val" title="Link to this definition"></a></dt>
 <dd><p>Valence charge.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L241-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L241-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary for MSONable protocol.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_pseudo">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_pseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L94-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_pseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_pseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L94-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_pseudo" title="Link to this definition"></a></dt>
 <dd><p>Convert obj into a Pseudo.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3605,7 +3607,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile">
-<span class="sig-name descname"><span class="pre">as_tmpfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmpdir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L270-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_tmpfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmpdir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L270-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile" title="Link to this definition"></a></dt>
 <dd><p>Copy the pseudopotential to a temporary a file and returns a new pseudopotential object.
 Useful for unit tests in which we have to change the content of the file.</p>
 <dl class="field-list simple">
@@ -3618,43 +3620,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.basename">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.basename" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.basename" title="Link to this definition"></a></dt>
 <dd><p>File basename.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.compute_md5">
-<span class="sig-name descname"><span class="pre">compute_md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L223-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.compute_md5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L223-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.compute_md5" title="Link to this definition"></a></dt>
 <dd><p>Compute and return MD5 hash value.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.djrepo_path">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">djrepo_path</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.djrepo_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">djrepo_path</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.djrepo_path" title="Link to this definition"></a></dt>
 <dd><p>The path of the djrepo file. None if file does not exist.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.element" title="Link to this definition"></a></dt>
 <dd><p>Pymatgen Element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.filepath">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filepath</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.filepath" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filepath</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.filepath" title="Link to this definition"></a></dt>
 <dd><p>Absolute path to pseudopotential file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L257-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L257-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build instance from dictionary (MSONable protocol).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L103-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L103-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_file" title="Link to this definition"></a></dt>
 <dd><p>Build an instance of a concrete Pseudo subclass from filename.
 Note: the parser knows the concrete class that should be instantiated
 Client code should rely on the abstract interface provided by Pseudo.</p>
@@ -3662,19 +3664,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_dojo_report</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_dojo_report</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report" title="Link to this definition"></a></dt>
 <dd><p>True if the pseudo has an associated <cite>DOJO_REPORT</cite> section.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.has_hints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_hints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_hints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_hints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_hints" title="Link to this definition"></a></dt>
 <dd><p>True if self provides hints on the cutoff energy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy">
-<span class="sig-name descname"><span class="pre">hint_for_accuracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L309-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hint_for_accuracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L309-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy" title="Link to this definition"></a></dt>
 <dd><p>Get a Hint object with the suggested value of ecut [Ha] and
 pawecutdg [Ha] for the given accuracy.
 ecut and pawecutdg are set to zero if no hint is available.</p>
@@ -3687,37 +3689,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.isnc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.isnc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.isnc" title="Link to this definition"></a></dt>
 <dd><p>True if norm-conserving pseudopotential.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.ispaw">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.ispaw" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.ispaw" title="Link to this definition"></a></dt>
 <dd><p>True if PAW pseudopotential.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.l_local">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_local" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_local" title="Link to this definition"></a></dt>
 <dd><p>Angular momentum used for the local part.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.l_max">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_max" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_max" title="Link to this definition"></a></dt>
 <dd><p>Maximum angular momentum.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.md5">
-<span class="sig-name descname"><span class="pre">md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.md5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.md5" title="Link to this definition"></a></dt>
 <dd><p>MD5 hash value.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile">
-<span class="sig-name descname"><span class="pre">open_pspsfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L338-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">open_pspsfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L338-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile" title="Link to this definition"></a></dt>
 <dd><p>Calls Abinit to compute the internal tables for the application of the
 pseudopotential part. Returns PspsFile object providing methods
 to plot and analyze the data or None if file is not found or it’s not readable.</p>
@@ -3733,32 +3735,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.summary">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.summary" title="Link to this definition"></a></dt>
 <dd><p>String summarizing the most important properties.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.supports_soc">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.supports_soc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.supports_soc" title="Link to this definition"></a></dt>
 <dd><p>True if the pseudo can be used in a calculation with spin-orbit coupling.
 Base classes should provide a concrete implementation that computes this value.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.symbol" title="Link to this definition"></a></dt>
 <dd><p>Element symbol.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L131-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L131-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.to_str" title="Link to this definition"></a></dt>
 <dd><p>String representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.type" title="Link to this definition"></a></dt>
 <dd><p>Type of pseudo.</p>
 </dd></dl>
 
@@ -3766,14 +3768,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L977-L978"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L977-L978"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>Base Error class for the exceptions raised by PseudoParser.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L981-L1154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L981-L1154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Responsible for parsing pseudopotential files and returning pseudopotential objects.</p>
 <dl class="simple">
@@ -3782,13 +3784,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.Error">
-<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L977-L978"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.Error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L977-L978"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.Error" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParseError" title="pymatgen.io.abinit.pseudos.PseudoParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">PseudoParseError</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.parse">
-<span class="sig-name descname"><span class="pre">parse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1108-L1154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.parse" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1108-L1154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.parse" title="Link to this definition"></a></dt>
 <dd><p>Read and parse a pseudopotential file. Main entry point for client code.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3799,31 +3801,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ppdesc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pspcod</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">psp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L991-L997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ppdesc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pspcod</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">psp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L991-L997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Supported values of pspcod.</p>
 <p>Create new instance of ppdesc(pspcod, name, psp_type, format)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.format">
-<span class="sig-name descname"><span class="pre">format</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.format" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">format</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.format" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.name">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.name" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.psp_type">
-<span class="sig-name descname"><span class="pre">psp_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.psp_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">psp_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.psp_type" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.pspcod">
-<span class="sig-name descname"><span class="pre">pspcod</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.pspcod" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pspcod</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.pspcod" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -3831,7 +3833,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc">
-<span class="sig-name descname"><span class="pre">read_ppdesc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1066-L1106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_ppdesc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1066-L1106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc" title="Link to this definition"></a></dt>
 <dd><p>Read the pseudopotential descriptor from filename.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3845,7 +3847,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.scan_directory">
-<span class="sig-name descname"><span class="pre">scan_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_exts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_fnames</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1025-L1064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.scan_directory" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scan_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_exts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_fnames</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1025-L1064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.scan_directory" title="Link to this definition"></a></dt>
 <dd><p>Analyze the files contained in directory dirname.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3865,7 +3867,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoTable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pseudos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><span class="pre">Pseudo</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1506-L1841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoTable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pseudos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><span class="pre">Pseudo</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1506-L1841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Define the pseudopotentials from the element table.
 Individidual elements are accessed by name, symbol or atomic number.</p>
@@ -3882,7 +3884,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements">
-<span class="sig-name descname"><span class="pre">all_combinations_for_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1672-L1686"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_combinations_for_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1672-L1686"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements" title="Link to this definition"></a></dt>
 <dd><p>Get a list with all the possible combination of pseudos
 for the given list of element_symbols.
 Each item is a list of pseudopotential objects.</p>
@@ -3892,37 +3894,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.allnc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allnc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allnc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allnc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allnc" title="Link to this definition"></a></dt>
 <dd><p>True if all pseudos are norm-conserving.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.allpaw">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allpaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allpaw" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allpaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allpaw" title="Link to this definition"></a></dt>
 <dd><p>True if all pseudos are PAW.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1644-L1657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1644-L1657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary for MSONable protocol.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.as_table">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">items</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1520-L1523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_table" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">items</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1520-L1523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_table" title="Link to this definition"></a></dt>
 <dd><p>Return an instance of PseudoTable from the iterable items.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1659-L1666"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1659-L1666"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build instance from dictionary (MSONable protocol).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.from_dir">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_dirs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'_*'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1525-L1565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dir" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_dirs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'_*'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1525-L1565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dir" title="Link to this definition"></a></dt>
 <dd><p>Find all pseudos in the directory tree starting from top.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3941,7 +3943,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure">
-<span class="sig-name descname"><span class="pre">get_pseudos_for_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1755-L1765"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pseudos_for_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1755-L1765"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the list of Pseudo objects to be used for this Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3958,13 +3960,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.is_complete">
-<span class="sig-name descname"><span class="pre">is_complete</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">118</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1668-L1670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.is_complete" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_complete</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">118</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1668-L1670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.is_complete" title="Link to this definition"></a></dt>
 <dd><p>True if table is complete i.e. all elements with Z &lt; zmax have at least on pseudopotential.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.print_table">
-<span class="sig-name descname"><span class="pre">print_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream=&lt;_io.TextIOWrapper</span> <span class="pre">name='&lt;stdout&gt;'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_function=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1767-L1778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.print_table" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream=&lt;_io.TextIOWrapper</span> <span class="pre">name='&lt;stdout&gt;'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_function=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1767-L1778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.print_table" title="Link to this definition"></a></dt>
 <dd><p>A pretty ASCII printer for the periodic table, based on some filter_function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3980,7 +3982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol">
-<span class="sig-name descname"><span class="pre">pseudo_with_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_multi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1688-L1703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pseudo_with_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_multi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1688-L1703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the pseudo with the given chemical symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3998,7 +4000,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols">
-<span class="sig-name descname"><span class="pre">pseudos_with_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1705-L1720"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pseudos_with_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1705-L1720"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols" title="Link to this definition"></a></dt>
 <dd><p>Get the pseudos with the given chemical symbols.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -4009,7 +4011,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select">
-<span class="sig-name descname"><span class="pre">select</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1814-L1824"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">select</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1814-L1824"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select" title="Link to this definition"></a></dt>
 <dd><p>Select only those pseudopotentials for which condition is True.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4026,20 +4028,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_family">
-<span class="sig-name descname"><span class="pre">select_family</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">family</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1838-L1841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_family" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">select_family</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">family</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1838-L1841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_family" title="Link to this definition"></a></dt>
 <dd><p>Return PseudoTable with element belonging to the specified family, e.g. family=”alkaline”.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_rows">
-<span class="sig-name descname"><span class="pre">select_rows</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rows</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1830-L1836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_rows" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">select_rows</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rows</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1830-L1836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_rows" title="Link to this definition"></a></dt>
 <dd><p>Get new class:<cite>PseudoTable</cite> object with pseudos in the given rows of the periodic table.
 rows can be either a int or a list of integers.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_symbols">
-<span class="sig-name descname"><span class="pre">select_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ret_list</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1722-L1753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">select_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ret_list</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1722-L1753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_symbols" title="Link to this definition"></a></dt>
 <dd><p>Get a PseudoTable with the pseudopotentials with the given list of chemical symbols.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4054,13 +4056,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z">
-<span class="sig-name descname"><span class="pre">sort_by_z</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1810-L1812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort_by_z</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1810-L1812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z" title="Link to this definition"></a></dt>
 <dd><p>Return a new PseudoTable with pseudos sorted by Z.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.sorted">
-<span class="sig-name descname"><span class="pre">sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">attrname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1793-L1808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sorted" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">attrname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1793-L1808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sorted" title="Link to this definition"></a></dt>
 <dd><p>Sort the table according to the value of attribute attrname.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4074,19 +4076,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.to_table">
-<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1780-L1791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.to_table" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1780-L1791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.to_table" title="Link to this definition"></a></dt>
 <dd><p>Return string with data in tabular form.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report">
-<span class="sig-name descname"><span class="pre">with_dojo_report</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1826-L1828"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">with_dojo_report</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1826-L1828"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report" title="Link to this definition"></a></dt>
 <dd><p>Select pseudos containing the DOJO_REPORT section. Return new class:<cite>PseudoTable</cite> object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.zlist">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">zlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.zlist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">zlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.zlist" title="Link to this definition"></a></dt>
 <dd><p>Ordered list with the atomic numbers available in the table.</p>
 </dd></dl>
 
@@ -4094,20 +4096,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.RadialFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RadialFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L1157-L1164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RadialFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L1157-L1164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Radial Function class.</p>
 <p>TODO: use RadialFunction from pseudo_dojo.</p>
 <p>Create new instance of RadialFunction(mesh, values)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.RadialFunction.mesh">
-<span class="sig-name descname"><span class="pre">mesh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction.mesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mesh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction.mesh" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.RadialFunction.values">
-<span class="sig-name descname"><span class="pre">values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction.values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction.values" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -4115,13 +4117,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.l2str">
-<span class="sig-name descname"><span class="pre">l2str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l_ang_mom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L75-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.l2str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">l2str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l_ang_mom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L75-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.l2str" title="Link to this definition"></a></dt>
 <dd><p>Convert the angular momentum l (int) to string.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.str2l">
-<span class="sig-name descname"><span class="pre">str2l</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/pseudos.py#L83-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.str2l" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">str2l</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/pseudos.py#L83-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.str2l" title="Link to this definition"></a></dt>
 <dd><p>Convert a string to the angular momentum l (int).</p>
 </dd></dl>
 
@@ -4131,7 +4133,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Support for Abinit input variables.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputVariable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valperline</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/variable.py#L23-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputVariable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valperline</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/variable.py#L23-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>An Abinit input variable.</p>
 <dl class="field-list simple">
@@ -4146,51 +4148,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.basename">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.basename" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.basename" title="Link to this definition"></a></dt>
 <dd><p>The name trimmed of any dataset index.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.dataset">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dataset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.dataset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dataset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.dataset" title="Link to this definition"></a></dt>
 <dd><p>The dataset index in string form.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.format_list">
-<span class="sig-name descname"><span class="pre">format_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/variable.py#L183-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">format_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/variable.py#L183-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_list" title="Link to this definition"></a></dt>
 <dd><p>Format a list of values into a string.
 The result might be spread among several lines.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.format_list2d">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_list2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/variable.py#L143-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_list2d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_list2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/variable.py#L143-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_list2d" title="Link to this definition"></a></dt>
 <dd><p>Format a list of lists.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.format_scalar">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_scalar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/variable.py#L115-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_scalar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_scalar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/variable.py#L115-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_scalar" title="Link to this definition"></a></dt>
 <dd><p>Format a single numerical value into a string
 with the appropriate number of decimal.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.get_value">
-<span class="sig-name descname"><span class="pre">get_value</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/variable.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.get_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_value</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/variable.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.get_value" title="Link to this definition"></a></dt>
 <dd><p>Return the value.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.name" title="Link to this definition"></a></dt>
 <dd><p>Name of the variable.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.units" title="Link to this definition"></a></dt>
 <dd><p>The units.</p>
 </dd></dl>
 
@@ -4198,7 +4200,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.flatten">
-<span class="sig-name descname"><span class="pre">flatten</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iterable</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/abinit/variable.py#L202-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.flatten" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">flatten</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iterable</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/abinit/variable.py#L202-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.flatten" title="Link to this definition"></a></dt>
 <dd><p>Make an iterable flat, i.e. a 1d iterable object.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.io.aims.html b/docs/pymatgen.io.aims.html
index e8a85f4d943..34fcf182c29 100644
--- a/docs/pymatgen.io.aims.html
+++ b/docs/pymatgen.io.aims.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.aims package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.aims package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.aims.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -399,12 +401,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Works for aims cube objects, geometry.in and control.in</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsControlIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_parameters:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L441-L722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsControlIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_parameters:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L441-L722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An FHI-aims control.in file.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn._parameters">
-<span class="sig-name descname"><span class="pre">_parameters</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn._parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">_parameters</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn._parameters" title="Link to this definition"></a></dt>
 <dd><p>The parameters dictionary containing all input
 flags (key) and values for the control.in file</p>
 <dl class="field-list simple">
@@ -416,13 +418,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L702-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L702-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L710-L722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L710-L722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -436,7 +438,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str">
-<span class="sig-name descname"><span class="pre">get_aims_control_parameter_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L516-L529"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_aims_control_parameter_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L516-L529"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str" title="Link to this definition"></a></dt>
 <dd><p>Get the string needed to add a parameter to the control.in file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -457,7 +459,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_content">
-<span class="sig-name descname"><span class="pre">get_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L531-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_content" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L531-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_content" title="Link to this definition"></a></dt>
 <dd><p>Get the content of the file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -479,7 +481,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_species_block">
-<span class="sig-name descname"><span class="pre">get_species_block</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L677-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_species_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_species_block</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L677-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_species_block" title="Link to this definition"></a></dt>
 <dd><p>Get the basis set information for a structure</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -502,13 +504,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.parameters">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parameters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.parameters" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parameters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.parameters" title="Link to this definition"></a></dt>
 <dd><p>The dictionary of input parameters for control.in.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L635-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L635-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the control.in file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -534,12 +536,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin:</span> <span class="pre">Sequence[float]</span> <span class="pre">|</span> <span class="pre">Tuple3Floats</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges:</span> <span class="pre">Sequence[Sequence[float]]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points:</span> <span class="pre">Sequence[int]</span> <span class="pre">|</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'cube'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elf_type:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L274-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin:</span> <span class="pre">Sequence[float]</span> <span class="pre">|</span> <span class="pre">Tuple3Floats</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges:</span> <span class="pre">Sequence[Sequence[float]]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points:</span> <span class="pre">Sequence[int]</span> <span class="pre">|</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'cube'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elf_type:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L274-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The FHI-aims cubes.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.type">
-<span class="sig-name descname"><span class="pre">type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.type" title="Link to this definition"></a></dt>
 <dd><p>The value to be outputted as a cube file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -550,7 +552,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.origin">
-<span class="sig-name descname"><span class="pre">origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.origin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.origin" title="Link to this definition"></a></dt>
 <dd><p>The origin of the cube</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -561,7 +563,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.edges">
-<span class="sig-name descname"><span class="pre">edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.edges" title="Link to this definition"></a></dt>
 <dd><p>Specifies the edges of a cube: dx, dy, dz
 dx (float): The length of the step in the x direction
 dy (float): The length of the step in the y direction
@@ -575,7 +577,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.points">
-<span class="sig-name descname"><span class="pre">points</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.points" title="Link to this definition"></a></dt>
 <dd><p>The number of points
 along each edge</p>
 <dl class="field-list simple">
@@ -587,7 +589,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.spin_state">
-<span class="sig-name descname"><span class="pre">spin_state</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.spin_state" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_state</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.spin_state" title="Link to this definition"></a></dt>
 <dd><p>The spin-channel to use either 1 or 2</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -598,7 +600,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.kpoint">
-<span class="sig-name descname"><span class="pre">kpoint</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.kpoint" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoint</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.kpoint" title="Link to this definition"></a></dt>
 <dd><p>The k-point to use (the index of the list printed from
 <cite>output k_point_list</cite>)</p>
 <dl class="field-list simple">
@@ -610,7 +612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.filename">
-<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.filename" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.filename" title="Link to this definition"></a></dt>
 <dd><p>The filename to use</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -621,7 +623,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.format">
-<span class="sig-name descname"><span class="pre">format</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.format" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">format</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.format" title="Link to this definition"></a></dt>
 <dd><p>The format to output the cube file in: cube, gOpenMol, or xsf</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -632,7 +634,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.elf_type">
-<span class="sig-name descname"><span class="pre">elf_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.elf_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elf_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.elf_type" title="Link to this definition"></a></dt>
 <dd><p>The type of electron localization function to use (
 see FHI-aims manual)</p>
 <dl class="field-list simple">
@@ -644,39 +646,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L399-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L399-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.control_block">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">control_block</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.control_block" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">control_block</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.control_block" title="Link to this definition"></a></dt>
 <dd><p>The block of text for the control.in file of the Cube.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">edges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">edges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">elf_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elf_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">filename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">format</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cube'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">format</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cube'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L415-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L415-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -690,39 +692,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id4">
-<span class="sig-name descname"><span class="pre">kpoint</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoint</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">origin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple3Floats</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">origin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple3Floats</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">spin_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsGeometryIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L39-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsGeometryIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L39-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Representation of an aims geometry.in file.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn._content">
-<span class="sig-name descname"><span class="pre">_content</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn._content" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">_content</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn._content" title="Link to this definition"></a></dt>
 <dd><p>The content of the input file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -733,7 +735,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn._structure">
-<span class="sig-name descname"><span class="pre">_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn._structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn._structure" title="Link to this definition"></a></dt>
 <dd><p>The structure or molecule
 representation of the file</p>
 <dl class="field-list simple">
@@ -745,19 +747,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L221-L228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L221-L228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.content">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">content</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.content" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">content</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.content" title="Link to this definition"></a></dt>
 <dd><p>Access the contents of the file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L230-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L230-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -771,7 +773,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L126-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L126-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create an AimsGeometryIn from an input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -788,7 +790,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L52-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L52-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str" title="Link to this definition"></a></dt>
 <dd><p>Create an input from the content of an input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -802,7 +804,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L140-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L140-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Construct an input file from an input structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -819,7 +821,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.get_header">
-<span class="sig-name descname"><span class="pre">get_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L187-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.get_header" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L187-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.get_header" title="Link to this definition"></a></dt>
 <dd><p>A header of geometry.in file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -830,13 +832,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.structure" title="Link to this definition"></a></dt>
 <dd><p>Access structure for the file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L203-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L203-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the geometry.in file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -852,12 +854,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsSpeciesFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L725-L836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsSpeciesFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L725-L836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>An FHI-aims single species’ defaults file.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.data" title="Link to this definition"></a></dt>
 <dd><p>A string of the complete species defaults file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -868,7 +870,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.label">
-<span class="sig-name descname"><span class="pre">label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.label" title="Link to this definition"></a></dt>
 <dd><p>A string representing the name of species</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -879,29 +881,29 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L824-L831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L824-L831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary representation of the species’ defaults file.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">''</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">''</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.element" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L833-L836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L833-L836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Deserialization of the AimsSpeciesFile object</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_element_and_basis_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L758-L807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_element_and_basis_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L758-L807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name" title="Link to this definition"></a></dt>
 <dd><p>Initialize from element and basis names.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -921,7 +923,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L744-L756"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L744-L756"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Initialize from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -938,14 +940,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id10">
-<span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesDefaults</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L839-L927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesDefaults</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L839-L927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A list containing a set of species’ defaults objects with
 methods to read and write them to files</p>
@@ -964,19 +966,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="pymatgen.io.aims.inputs.SpeciesDefaults"><span class="pre">SpeciesDefaults</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L924-L927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="pymatgen.io.aims.inputs.SpeciesDefaults"><span class="pre">SpeciesDefaults</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L924-L927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Deserialization of the SpeciesDefaults object</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L897-L912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L897-L912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Initialize species defaults from a structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.to_dict">
-<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L914-L922"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/inputs.py#L914-L922"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary representation of the species’ defaults</p>
 </dd></dl>
 
@@ -988,7 +990,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>A representation of FHI-aims output (based on ASE output parser).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metadata</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_summary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/outputs.py#L33-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metadata</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_summary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/outputs.py#L33-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The main output file for FHI-aims.</p>
 <dl class="field-list simple">
@@ -1005,73 +1007,73 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.aims_version">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aims_version</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.aims_version" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aims_version</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.aims_version" title="Link to this definition"></a></dt>
 <dd><p>The version of FHI-aims used for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.all_forces">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.all_forces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.all_forces" title="Link to this definition"></a></dt>
 <dd><p>The forces for all images in the calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/outputs.py#L55-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/outputs.py#L55-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a dict representation of the outputs for MSONable.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.band_gap">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">band_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.band_gap" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">band_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.band_gap" title="Link to this definition"></a></dt>
 <dd><p>The band gap for the final structure in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.cbm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.cbm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.cbm" title="Link to this definition"></a></dt>
 <dd><p>The LUMO level for the final structure in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.completed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.completed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.completed" title="Link to this definition"></a></dt>
 <dd><p>Did the calculation complete.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.direct_band_gap">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">direct_band_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.direct_band_gap" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">direct_band_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.direct_band_gap" title="Link to this definition"></a></dt>
 <dd><p>The direct band gap for the final structure in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.fermi_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fermi_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.fermi_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fermi_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.fermi_energy" title="Link to this definition"></a></dt>
 <dd><p>The Fermi energy for the final structure in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.final_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.final_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.final_energy" title="Link to this definition"></a></dt>
 <dd><p>The total energy for the final structure in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.final_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.final_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.final_structure" title="Link to this definition"></a></dt>
 <dd><p>The final structure for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.forces">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.forces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.forces" title="Link to this definition"></a></dt>
 <dd><p>The forces for the final image of the calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/outputs.py#L97-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/outputs.py#L97-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct an AimsOutput from a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1085,7 +1087,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.from_outfile">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/outputs.py#L67-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_outfile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/outputs.py#L67-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_outfile" title="Link to this definition"></a></dt>
 <dd><p>Construct an AimsOutput from an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1099,7 +1101,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/outputs.py#L82-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/outputs.py#L82-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Construct an AimsOutput from an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1113,7 +1115,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.get_results_for_image">
-<span class="sig-name descname"><span class="pre">get_results_for_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">image_ind</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/outputs.py#L117-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.get_results_for_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_results_for_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">image_ind</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/outputs.py#L117-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.get_results_for_image" title="Link to this definition"></a></dt>
 <dd><p>Get the results dictionary for a particular image or slice of images.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1127,49 +1129,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.initial_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.initial_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.initial_structure" title="Link to this definition"></a></dt>
 <dd><p>The initial structure for the calculations.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.metadata">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metadata</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.metadata" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metadata</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.metadata" title="Link to this definition"></a></dt>
 <dd><p>The system metadata.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.n_images">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_images</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.n_images" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_images</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.n_images" title="Link to this definition"></a></dt>
 <dd><p>The number of images in results.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.stress">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.stress" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.stress" title="Link to this definition"></a></dt>
 <dd><p>The stress for the final image of the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.stresses">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stresses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.stresses" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stresses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.stresses" title="Link to this definition"></a></dt>
 <dd><p>The atomic virial stresses for the final image of the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.structure_summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.structure_summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.structure_summary" title="Link to this definition"></a></dt>
 <dd><p>The summary of the material/molecule that the calculations represent.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.structures">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.structures" title="Link to this definition"></a></dt>
 <dd><p>All images in the output file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.vbm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.vbm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.vbm" title="Link to this definition"></a></dt>
 <dd><p>The HOMO level for the final structure in the calculation.</p>
 </dd></dl>
 
@@ -1181,7 +1183,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>AIMS output parser, taken from ASE with modifications.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutCalcChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L453-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutCalcChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L453-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutChunk" title="pymatgen.io.aims.parsers.AimsOutChunk"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsOutChunk</span></code></a></p>
 <p>A part of the aims.out file corresponding to a single structure.</p>
 <p>Construct the AimsOutCalcChunk.</p>
@@ -1196,235 +1198,235 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.E_f">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">E_f</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.E_f" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">E_f</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.E_f" title="Link to this definition"></a></dt>
 <dd><p>The Fermi energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.cbm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.cbm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.cbm" title="Link to this definition"></a></dt>
 <dd><p>The conduction band minimnum.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.converged">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.converged" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.converged" title="Link to this definition"></a></dt>
 <dd><p>True if the calculation is converged.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.coords" title="Link to this definition"></a></dt>
 <dd><p>The cartesian coordinates of the atoms.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.dielectric_tensor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dielectric_tensor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dielectric_tensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dielectric_tensor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dielectric_tensor" title="Link to this definition"></a></dt>
 <dd><p>The dielectric tensor from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.dipole">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dipole" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dipole" title="Link to this definition"></a></dt>
 <dd><p>The electric dipole moment from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.direct_gap">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">direct_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.direct_gap" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">direct_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.direct_gap" title="Link to this definition"></a></dt>
 <dd><p>The direct bandgap.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.electronic_temperature">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_temperature</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.electronic_temperature" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_temperature</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.electronic_temperature" title="Link to this definition"></a></dt>
 <dd><p>The electronic temperature for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.energy" title="Link to this definition"></a></dt>
 <dd><p>The energy from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.forces">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.forces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.forces" title="Link to this definition"></a></dt>
 <dd><p>The forces from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.free_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">free_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.free_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">free_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.free_energy" title="Link to this definition"></a></dt>
 <dd><p>The free energy of the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.gap">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.gap" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.gap" title="Link to this definition"></a></dt>
 <dd><p>The band gap.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_atomic_dipoles">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_atomic_dipoles</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_atomic_dipoles" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_atomic_dipoles</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_atomic_dipoles" title="Link to this definition"></a></dt>
 <dd><p>The Hirshfeld atomic dipoles of the system.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_charges">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_charges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_charges" title="Link to this definition"></a></dt>
 <dd><p>The Hirshfeld charges of the system.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_dipole">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_dipole" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_dipole" title="Link to this definition"></a></dt>
 <dd><p>The Hirshfeld dipole of the system.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_volumes">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_volumes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_volumes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_volumes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_volumes" title="Link to this definition"></a></dt>
 <dd><p>The Hirshfeld atomic dipoles of the system.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_lattice" title="Link to this definition"></a></dt>
 <dd><p>The initial Lattice of the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_structure" title="Link to this definition"></a></dt>
 <dd><p>The initial structure for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.is_metallic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metallic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.is_metallic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metallic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.is_metallic" title="Link to this definition"></a></dt>
 <dd><p>Is the system is metallic.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.k_point_weights">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_point_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_point_weights" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_point_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_point_weights" title="Link to this definition"></a></dt>
 <dd><p>The k-point weights for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.k_points">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_points" title="Link to this definition"></a></dt>
 <dd><p>All k-points listed in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.lattice" title="Link to this definition"></a></dt>
 <dd><p>The Lattice object for the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.magmom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.magmom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.magmom" title="Link to this definition"></a></dt>
 <dd><p>The magnetic moment of the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_charges">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mulliken_charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_charges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mulliken_charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_charges" title="Link to this definition"></a></dt>
 <dd><p>The Mulliken charges of the system</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_spins">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mulliken_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_spins" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mulliken_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.mulliken_spins" title="Link to this definition"></a></dt>
 <dd><p>The Mulliken spins of the system</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_atoms" title="Link to this definition"></a></dt>
 <dd><p>The number of atoms in the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_bands">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_bands" title="Link to this definition"></a></dt>
 <dd><p>The number of Kohn-Sham states for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_electrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_electrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_electrons" title="Link to this definition"></a></dt>
 <dd><p>The number of electrons for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_iter">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_iter</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_iter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_iter</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_iter" title="Link to this definition"></a></dt>
 <dd><p>The number of steps needed to converge the SCF cycle for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_k_points">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_k_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_k_points" title="Link to this definition"></a></dt>
 <dd><p>The number of k_ppoints for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_spins">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_spins" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_spins" title="Link to this definition"></a></dt>
 <dd><p>The number of spin channels for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.polarization">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.polarization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.polarization" title="Link to this definition"></a></dt>
 <dd><p>The polarization vector from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.results">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">results</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.results" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">results</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.results" title="Link to this definition"></a></dt>
 <dd><p>Convert an AimsOutChunk to a Results Dictionary.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.species">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.species" title="Link to this definition"></a></dt>
 <dd><p>The list of atomic symbols for all atoms in the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.stress">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stress" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stress" title="Link to this definition"></a></dt>
 <dd><p>The stress from the aims.out file and convert to kBar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.stresses">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stresses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stresses" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stresses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stresses" title="Link to this definition"></a></dt>
 <dd><p>The stresses from the aims.out file and convert to kBar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.structure" title="Link to this definition"></a></dt>
 <dd><p>The pytmagen SiteCollection of the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.vbm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.vbm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.vbm" title="Link to this definition"></a></dt>
 <dd><p>The valance band maximum.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.velocities">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.velocities" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.velocities" title="Link to this definition"></a></dt>
 <dd><p>The velocities of the atoms.</p>
 </dd></dl>
 
@@ -1432,12 +1434,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L66-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L66-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Base class for AimsOutChunks.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.lines">
-<span class="sig-name descname"><span class="pre">lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.lines" title="Link to this definition"></a></dt>
 <dd><p>The list of all lines in the chunk</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1448,12 +1450,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id11">
-<span class="sig-name descname"><span class="pre">lines</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lines</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.parse_scalar">
-<span class="sig-name descname"><span class="pre">parse_scalar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L109-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.parse_scalar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_scalar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L109-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.parse_scalar" title="Link to this definition"></a></dt>
 <dd><p>Parse a scalar property from the chunk.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1467,7 +1469,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.reverse_search_for">
-<span class="sig-name descname"><span class="pre">reverse_search_for</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L76-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.reverse_search_for" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reverse_search_for</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L76-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.reverse_search_for" title="Link to this definition"></a></dt>
 <dd><p>Find the last time one of the keys appears in self.lines.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1484,7 +1486,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.search_for_all">
-<span class="sig-name descname"><span class="pre">search_for_all</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L92-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.search_for_all" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">search_for_all</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L92-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.search_for_all" title="Link to this definition"></a></dt>
 <dd><p>Find the all times the key appears in self.lines.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1504,84 +1506,84 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutHeaderChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_cache:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L127-L450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutHeaderChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_cache:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L127-L450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutChunk" title="pymatgen.io.aims.parsers.AimsOutChunk"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsOutChunk</span></code></a></p>
 <p>The header of the aims.out file containing general information.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.aims_uuid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aims_uuid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.aims_uuid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aims_uuid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.aims_uuid" title="Link to this definition"></a></dt>
 <dd><p>The aims-uuid for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.build_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">build_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.build_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">build_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.build_type" title="Link to this definition"></a></dt>
 <dd><p>The optional build flags passed to cmake.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c_compiler</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c_compiler</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler" title="Link to this definition"></a></dt>
 <dd><p>The C compiler used to make FHI-aims.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler_flags">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c_compiler_flags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler_flags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c_compiler_flags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler_flags" title="Link to this definition"></a></dt>
 <dd><p>The C compiler flags used to make FHI-aims.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.commit_hash">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">commit_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.commit_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">commit_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.commit_hash" title="Link to this definition"></a></dt>
 <dd><p>The commit hash for the FHI-aims version.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.electronic_temperature">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_temperature</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.electronic_temperature" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_temperature</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.electronic_temperature" title="Link to this definition"></a></dt>
 <dd><p>The electronic temperature for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fortran_compiler</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fortran_compiler</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler" title="Link to this definition"></a></dt>
 <dd><p>The fortran compiler used to make FHI-aims.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler_flags">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fortran_compiler_flags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler_flags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fortran_compiler_flags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler_flags" title="Link to this definition"></a></dt>
 <dd><p>The fortran compiler flags used to make FHI-aims.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.header_summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.header_summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.header_summary" title="Link to this definition"></a></dt>
 <dd><p>Dictionary summarizing the information inside the header.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_charges">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_charges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_charges" title="Link to this definition"></a></dt>
 <dd><p>The initial charges for the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_lattice" title="Link to this definition"></a></dt>
 <dd><p>The initial lattice vectors from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_magnetic_moments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_magnetic_moments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_magnetic_moments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_magnetic_moments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_magnetic_moments" title="Link to this definition"></a></dt>
 <dd><p>The initial magnetic Moments.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_structure" title="Link to this definition"></a></dt>
 <dd><p>The initial structure.</p>
 <p>Using the FHI-aims output file recreate the initial structure for
 the calculation.</p>
@@ -1589,78 +1591,78 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_md">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_md</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_md" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_md</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_md" title="Link to this definition"></a></dt>
 <dd><p>Is the output for a molecular dynamics calculation?</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_relaxation">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_relaxation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_relaxation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_relaxation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_relaxation" title="Link to this definition"></a></dt>
 <dd><p>Is the output for a relaxation?</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_point_weights">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_point_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_point_weights" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_point_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_point_weights" title="Link to this definition"></a></dt>
 <dd><p>The k-point weights for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_points">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_points" title="Link to this definition"></a></dt>
 <dd><p>All k-points listed in the calculation.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.lines">
-<span class="sig-name descname"><span class="pre">lines</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lines</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.lines" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.linked_against">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">linked_against</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.linked_against" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">linked_against</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.linked_against" title="Link to this definition"></a></dt>
 <dd><p>All libraries used to link the FHI-aims executable.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.metadata_summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metadata_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.metadata_summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metadata_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.metadata_summary" title="Link to this definition"></a></dt>
 <dd><p>Dictionary containing all metadata for FHI-aims build.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_atoms" title="Link to this definition"></a></dt>
 <dd><p>The number of atoms for the material.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_bands">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_bands" title="Link to this definition"></a></dt>
 <dd><p>The number of Kohn-Sham states for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_electrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_electrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_electrons" title="Link to this definition"></a></dt>
 <dd><p>The number of electrons for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_k_points">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_k_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_k_points" title="Link to this definition"></a></dt>
 <dd><p>The number of k_ppoints for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_spins">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_spins" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_spins" title="Link to this definition"></a></dt>
 <dd><p>The number of spin channels for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.version_number">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">version_number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.version_number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">version_number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.version_number" title="Link to this definition"></a></dt>
 <dd><p>The commit hash for the FHI-aims version.</p>
 </dd></dl>
 
@@ -1668,7 +1670,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsParseError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">message</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L38-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsParseError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">message</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L38-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception raised if an error occurs when parsing an Aims output file.</p>
 <p>Initialize the error with the message, message.</p>
@@ -1676,14 +1678,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.ParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L34-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.ParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L34-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.ParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Parse error during reading of a file.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chunks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk" title="pymatgen.io.aims.parsers.AimsOutCalcChunk"><span class="pre">AimsOutCalcChunk</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L1089-L1103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.check_convergence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chunks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk" title="pymatgen.io.aims.parsers.AimsOutCalcChunk"><span class="pre">AimsOutCalcChunk</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L1089-L1103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.check_convergence" title="Link to this definition"></a></dt>
 <dd><p>Check if the aims output file is for a converged calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1702,7 +1704,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.get_aims_out_chunks">
-<span class="sig-name descname"><span class="pre">get_aims_out_chunks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header_chunk</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Generator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L1033-L1086"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_aims_out_chunks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_aims_out_chunks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header_chunk</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Generator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L1033-L1086"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_aims_out_chunks" title="Link to this definition"></a></dt>
 <dd><p>Yield unprocessed chunks (header, lines) for each AimsOutChunk image.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1719,7 +1721,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.get_header_chunk">
-<span class="sig-name descname"><span class="pre">get_header_chunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L1005-L1030"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_header_chunk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_header_chunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L1005-L1030"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_header_chunk" title="Link to this definition"></a></dt>
 <dd><p>Get the header chunk for an output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1733,7 +1735,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.get_lines">
-<span class="sig-name descname"><span class="pre">get_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L991-L1002"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L991-L1002"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_lines" title="Link to this definition"></a></dt>
 <dd><p>Get a list of lines from a str or file of content.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1747,7 +1749,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_header_info">
-<span class="sig-name descname"><span class="pre">read_aims_header_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L1121-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_header_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_aims_header_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L1121-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_header_info" title="Link to this definition"></a></dt>
 <dd><p>Read the FHI-aims header information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1761,7 +1763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_header_info_from_content">
-<span class="sig-name descname"><span class="pre">read_aims_header_info_from_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L1106-L1118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_header_info_from_content" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_aims_header_info_from_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L1106-L1118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_header_info_from_content" title="Link to this definition"></a></dt>
 <dd><p>Read the FHI-aims header information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1775,7 +1777,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_output">
-<span class="sig-name descname"><span class="pre">read_aims_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L1174-L1205"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_output" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_aims_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L1174-L1205"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_output" title="Link to this definition"></a></dt>
 <dd><p>Import FHI-aims output files with all data available.</p>
 <p>Includes all structures for relaxations and MD runs with FHI-aims</p>
 <dl class="field-list simple">
@@ -1794,7 +1796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_output_from_content">
-<span class="sig-name descname"><span class="pre">read_aims_output_from_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/parsers.py#L1149-L1171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_output_from_content" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_aims_output_from_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/parsers.py#L1149-L1171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_output_from_content" title="Link to this definition"></a></dt>
 <dd><p>Read and aims output file from the content of a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.aims.sets.html b/docs/pymatgen.io.aims.sets.html
index e196c2bf688..6c4da346215 100644
--- a/docs/pymatgen.io.aims.sets.html
+++ b/docs/pymatgen.io.aims.sets.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.aims.sets package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.aims.sets package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.aims.sets.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -194,12 +196,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module defining base FHI-aims input set and generator.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L187-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L187-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>A class to generate Aims input sets.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.user_params">
-<span class="sig-name descname"><span class="pre">user_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_params" title="Link to this definition"></a></dt>
 <dd><p>Updates the default
 parameters for the FHI-aims calculator</p>
 <dl class="field-list simple">
@@ -211,7 +213,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings">
-<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings" title="Link to this definition"></a></dt>
 <dd><p>The settings
 used to create the k-grid parameters for FHI-aims</p>
 <dl class="field-list simple">
@@ -223,7 +225,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge">
-<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge" title="Link to this definition"></a></dt>
 <dd><p>If set to True, then the overall charge of the
 structure (structure.charge) is used to set the <cite>charge</cite> variable in the
 <cite>control.in</cite>. Default is False.</p>
@@ -236,7 +238,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.d2k">
-<span class="sig-name descname"><span class="pre">d2k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L374-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">d2k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L374-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k" title="Link to this definition"></a></dt>
 <dd><p>Convert k-point density to Monkhorst-Pack grid size.</p>
 <p>inspired by [ase.calculators.calculator.kptdensity2monkhorstpack]</p>
 <dl class="field-list simple">
@@ -260,7 +262,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d2k_recip_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">recip_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L413-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d2k_recip_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">recip_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L413-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell" title="Link to this definition"></a></dt>
 <dd><p>Convert k-point density to Monkhorst-Pack grid size.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -286,7 +288,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="pymatgen.io.aims.sets.base.AimsInputSet"><span class="pre">AimsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L206-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="pymatgen.io.aims.sets.base.AimsInputSet"><span class="pre">AimsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L206-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate an AimsInputSet object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -308,7 +310,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L358-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L358-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Update the parameters for a given calculation type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -328,7 +330,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.k2d">
-<span class="sig-name descname"><span class="pre">k2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L397-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L397-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d" title="Link to this definition"></a></dt>
 <dd><p>Generate the kpoint density in each direction from given k_grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -350,24 +352,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">user_params</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_params</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('energy',</span> <span class="pre">'free_energy')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L42-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('energy',</span> <span class="pre">'free_energy')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L42-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
 <p>A class to represent a set of Aims inputs.</p>
 <p>Construct the AimsInputSet.</p>
@@ -383,19 +385,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.control_in">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">control_in</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.control_in" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">control_in</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.control_in" title="Link to this definition"></a></dt>
 <dd><p>The control.in file contents.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.geometry_in">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geometry_in</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.geometry_in" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geometry_in</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.geometry_in" title="Link to this definition"></a></dt>
 <dd><p>The geometry.in file contents.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.get_input_files">
-<span class="sig-name descname"><span class="pre">get_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L72-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.get_input_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L72-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.get_input_files" title="Link to this definition"></a></dt>
 <dd><p>Get the input file contents for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -409,13 +411,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.params_json">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">params_json</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.params_json" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">params_json</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.params_json" title="Link to this definition"></a></dt>
 <dd><p>The JSON representation of the parameters dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters">
-<span class="sig-name descname"><span class="pre">remove_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L141-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L141-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters" title="Link to this definition"></a></dt>
 <dd><p>Remove the aims parameters listed in keys.</p>
 <p>This removes the aims variables from the parameters object.</p>
 <dl class="field-list simple">
@@ -438,7 +440,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.set_parameters">
-<span class="sig-name descname"><span class="pre">set_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L112-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L112-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_parameters" title="Link to this definition"></a></dt>
 <dd><p>Set the parameters object for the AimsTemplate.</p>
 <p>This sets the parameters object that is passed to an AimsTemplate and
 resets the control.in file</p>
@@ -457,7 +459,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L171-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L171-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Set the structure object for this input set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -471,7 +473,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.recursive_update">
-<span class="sig-name descname"><span class="pre">recursive_update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L448-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.recursive_update" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">recursive_update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/base.py#L448-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.recursive_update" title="Link to this definition"></a></dt>
 <dd><p>Update a dictionary recursively and return it.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -499,12 +501,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Input sets for band structure calculations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'bands'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/bs.py#L61-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'bands'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/bs.py#L61-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>A generator for the band structure calculation input set.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculations</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -515,7 +517,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density">
-<span class="sig-name descname"><span class="pre">k_point_density</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_point_density</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density" title="Link to this definition"></a></dt>
 <dd><p>The number of k_points per angstrom</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -526,12 +528,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bands'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bands'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/bs.py#L73-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/bs.py#L73-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -551,19 +553,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id4">
-<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GWSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/bs.py#L93-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GWSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/bs.py#L93-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>A generator for the input set for calculations employing GW self-energy correction.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculations</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -574,7 +576,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density">
-<span class="sig-name descname"><span class="pre">k_point_density</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_point_density</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density" title="Link to this definition"></a></dt>
 <dd><p>The number of k_points per angstrom</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -585,12 +587,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GW'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GW'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/bs.py#L106-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/bs.py#L106-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -610,14 +612,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.prepare_band_input">
-<span class="sig-name descname"><span class="pre">prepare_band_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/bs.py#L23-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.prepare_band_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prepare_band_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/bs.py#L23-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.prepare_band_input" title="Link to this definition"></a></dt>
 <dd><p>Prepare the band information needed for the FHI-aims control.in file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -635,7 +637,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module defining core FHI-aims input set generators.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MDSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'md'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'nve'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble_specs:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_velocities:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L110-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MDSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'md'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'nve'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble_specs:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_velocities:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/core.py#L110-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>A class for generating FHI-aims input sets for molecular dynamics calculations.</p>
 <dl class="field-list simple">
@@ -657,22 +659,22 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'md'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'md'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.ensemble">
-<span class="sig-name descname"><span class="pre">ensemble</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nve'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.ensemble" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ensemble</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nve'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.ensemble" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.ensemble_specs">
-<span class="sig-name descname"><span class="pre">ensemble_specs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.ensemble_specs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ensemble_specs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.ensemble_specs" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L144-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/core.py#L144-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -693,34 +695,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.init_velocities">
-<span class="sig-name descname"><span class="pre">init_velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.init_velocities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">init_velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.init_velocities" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.temp">
-<span class="sig-name descname"><span class="pre">temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.time">
-<span class="sig-name descname"><span class="pre">time</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.time" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">time</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.time" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator.time_step">
-<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.time_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator.time_step" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L47-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/core.py#L47-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>Generate FHI-aims relax sets for optimizing internal coordinates and lattice params.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -731,7 +733,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell">
-<span class="sig-name descname"><span class="pre">relax_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell" title="Link to this definition"></a></dt>
 <dd><p>If True then relax the unit cell from the structure</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -742,7 +744,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force">
-<span class="sig-name descname"><span class="pre">max_force</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_force</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force" title="Link to this definition"></a></dt>
 <dd><p>Maximum allowed force in the calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -753,7 +755,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.method">
-<span class="sig-name descname"><span class="pre">method</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.method" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">method</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.method" title="Link to this definition"></a></dt>
 <dd><p>Method used for the geometry optimization</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -764,12 +766,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'relaxation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'relaxation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L63-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/core.py#L63-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -789,29 +791,29 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">max_force</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_force</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">method</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'trm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">method</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'trm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id10">
-<span class="sig-name descname"><span class="pre">relax_cell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax_cell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SocketIOSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'multi_scf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">host:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'localhost'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">port:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">12345</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L83-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SocketIOSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'multi_scf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">host:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'localhost'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">port:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">12345</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/core.py#L83-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>Generate FHI-aims input sets for running with the socket.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -822,7 +824,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.host">
-<span class="sig-name descname"><span class="pre">host</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.host" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">host</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.host" title="Link to this definition"></a></dt>
 <dd><p>The hostname for the server the socket is on</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -833,7 +835,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.port">
-<span class="sig-name descname"><span class="pre">port</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.port" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">port</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.port" title="Link to this definition"></a></dt>
 <dd><p>The port the socket server is listening on</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -844,12 +846,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id11">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'multi_scf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'multi_scf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L97-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/core.py#L97-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -869,24 +871,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id12">
-<span class="sig-name descname"><span class="pre">host</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'localhost'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">host</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'localhost'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id13">
-<span class="sig-name descname"><span class="pre">port</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12345</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">port</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12345</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.StaticSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L24-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/core.py#L24-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>Common class for ground-state generators.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -897,12 +899,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id14">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L34-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/core.py#L34-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -928,12 +930,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Define the InputSetGenerators for FHI-aims magnetism calculations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticRelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/magnetism.py#L44-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticRelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/magnetism.py#L44-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator" title="pymatgen.io.aims.sets.core.RelaxSetGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">RelaxSetGenerator</span></code></a></p>
 <p>Generate FHI-aims relax sets for optimizing internal coordinates and lattice params.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -944,7 +946,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.relax_cell">
-<span class="sig-name descname"><span class="pre">relax_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.relax_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.relax_cell" title="Link to this definition"></a></dt>
 <dd><p>If True then relax the unit cell from the structure</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -955,7 +957,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.max_force">
-<span class="sig-name descname"><span class="pre">max_force</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.max_force" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_force</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.max_force" title="Link to this definition"></a></dt>
 <dd><p>Maximum allowed force in the calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -966,7 +968,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.method">
-<span class="sig-name descname"><span class="pre">method</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.method" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">method</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.method" title="Link to this definition"></a></dt>
 <dd><p>Method used for the geometry optimization</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -977,7 +979,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/magnetism.py#L55-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/magnetism.py#L55-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -999,12 +1001,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticStaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/magnetism.py#L16-L41"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticStaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/magnetism.py#L16-L41"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.core.StaticSetGenerator" title="pymatgen.io.aims.sets.core.StaticSetGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">StaticSetGenerator</span></code></a></p>
 <p>Common class for ground-state generators.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1015,12 +1017,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id15">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/magnetism.py#L26-L41"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/aims/sets/magnetism.py#L26-L41"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.cp2k.html b/docs/pymatgen.io.cp2k.html
index a4a4a2f88cb..5b863f6f7cb 100644
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-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.cp2k package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
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@@ -35,7 +37,7 @@
             
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               <div class="version">
-                2024.10.3
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@@ -449,12 +451,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AtomicMetadata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">BasisInfo</span> <span class="pre">|</span> <span class="pre">PotentialInfo</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2387-L2442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AtomicMetadata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">BasisInfo</span> <span class="pre">|</span> <span class="pre">PotentialInfo</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2387-L2442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Metadata for basis sets and potentials in CP2K.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.info">
-<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.info" title="Link to this definition"></a></dt>
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 <dd><p>Info about this object</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -465,7 +467,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.element">
-<span class="sig-name descname"><span class="pre">element</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">element</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.element" title="Link to this definition"></a></dt>
 <dd><p>Element for this object</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -476,7 +478,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.potential">
-<span class="sig-name descname"><span class="pre">potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.potential" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.potential" title="Link to this definition"></a></dt>
 <dd><p>The potential for this object</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -487,7 +489,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.name">
-<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.name" title="Link to this definition"></a></dt>
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 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -498,7 +500,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names">
-<span class="sig-name descname"><span class="pre">alias_names</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alias_names</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names" title="Link to this definition"></a></dt>
 <dd><p>Optional aliases</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -509,7 +511,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.filename">
-<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.filename" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.filename" title="Link to this definition"></a></dt>
 <dd><p>Name of the file containing this object</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -520,7 +522,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.version">
-<span class="sig-name descname"><span class="pre">version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.version" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.version" title="Link to this definition"></a></dt>
 <dd><p>Version</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -531,49 +533,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">alias_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alias_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">filename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2432-L2438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2432-L2438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Get a hash of this object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2440-L2442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2440-L2442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get string representation.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">info</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo"><span class="pre">BasisInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="pymatgen.io.cp2k.inputs.PotentialInfo"><span class="pre">PotentialInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo"><span class="pre">BasisInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="pymatgen.io.cp2k.inputs.PotentialInfo"><span class="pre">PotentialInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id4">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">potential</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'All</span> <span class="pre">Electron'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Pseudopotential'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potential</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'All</span> <span class="pre">Electron'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Pseudopotential'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch">
-<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2410-L2430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2410-L2430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch" title="Link to this definition"></a></dt>
 <dd><p>Soft matching to see if a desired basis/potential matches requirements.</p>
 <p>Does soft matching on the “info” attribute first. Then soft matches against the
 element and name/aliases.</p>
@@ -581,14 +583,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">version</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">version</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BandStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint_sets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><span class="pre">KpointSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BAND.bs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_mos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2191-L2268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BandStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint_sets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><span class="pre">KpointSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BAND.bs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_mos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2191-L2268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BandStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Specify high symmetry paths for outputting the band structure in CP2K.</p>
 <dl class="field-list simple">
@@ -604,7 +606,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BandStructure.from_kpoints">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">VaspKpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2227-L2268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BandStructure.from_kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">VaspKpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2227-L2268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BandStructure.from_kpoints" title="Link to this definition"></a></dt>
 <dd><p>Initialize band structure section from a line-mode Kpoint object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -622,7 +624,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Band_Structure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Band_Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint_sets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><span class="pre">KpointSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BAND.bs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_mos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2271-L2273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Band_Structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Band_Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint_sets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><span class="pre">KpointSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BAND.bs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_mos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2271-L2273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Band_Structure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.BandStructure" title="pymatgen.io.cp2k.inputs.BandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">BandStructure</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -639,12 +641,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2882-L2890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2882-L2890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile" title="pymatgen.io.cp2k.inputs.DataFile"><code class="xref py py-class docutils literal notranslate"><span class="pre">DataFile</span></code></a></p>
 <p>Data file for basis sets only.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisFile.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2886-L2890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2886-L2890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a string representation.</p>
 </dd></dl>
 
@@ -652,12 +654,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">core</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">polarization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diffuse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">molopt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lri</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">contracted</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2276-L2384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">core</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">polarization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diffuse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">molopt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lri</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">contracted</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2276-L2384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Summary info about a basis set.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.electrons">
-<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.electrons" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.electrons" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -668,7 +670,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.core">
-<span class="sig-name descname"><span class="pre">core</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.core" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">core</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.core" title="Link to this definition"></a></dt>
 <dd><p>Number of basis functions per core electron</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -679,7 +681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.valence">
-<span class="sig-name descname"><span class="pre">valence</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.valence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">valence</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.valence" title="Link to this definition"></a></dt>
 <dd><p>Number of basis functions per valence electron OR number of exp if it
 is a FIT formatted admm basis</p>
 <dl class="field-list simple">
@@ -691,7 +693,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.polarization">
-<span class="sig-name descname"><span class="pre">polarization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.polarization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">polarization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.polarization" title="Link to this definition"></a></dt>
 <dd><p>Number of polarization functions</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -702,7 +704,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.diffuse">
-<span class="sig-name descname"><span class="pre">diffuse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.diffuse" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diffuse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.diffuse" title="Link to this definition"></a></dt>
 <dd><p>Number of added, diffuse/augmentation functions</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -713,7 +715,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.cc">
-<span class="sig-name descname"><span class="pre">cc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.cc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.cc" title="Link to this definition"></a></dt>
 <dd><p>Correlation consistent</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -724,7 +726,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.pc">
-<span class="sig-name descname"><span class="pre">pc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.pc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.pc" title="Link to this definition"></a></dt>
 <dd><p>Polarization consistent</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -735,7 +737,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.sr">
-<span class="sig-name descname"><span class="pre">sr</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.sr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sr</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.sr" title="Link to this definition"></a></dt>
 <dd><p>Short-range optimized</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -746,7 +748,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.molopt">
-<span class="sig-name descname"><span class="pre">molopt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.molopt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">molopt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.molopt" title="Link to this definition"></a></dt>
 <dd><p>Optimized for molecules/solids</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -757,7 +759,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.admm">
-<span class="sig-name descname"><span class="pre">admm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.admm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">admm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.admm" title="Link to this definition"></a></dt>
 <dd><p>Whether this is an auxiliary basis set for ADMM</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -768,7 +770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.lri">
-<span class="sig-name descname"><span class="pre">lri</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.lri" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lri</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.lri" title="Link to this definition"></a></dt>
 <dd><p>Whether this is a local resolution of identity auxiliary basis</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -779,7 +781,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.contracted">
-<span class="sig-name descname"><span class="pre">contracted</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.contracted" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contracted</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.contracted" title="Link to this definition"></a></dt>
 <dd><p>Whether this basis set is contracted</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -790,7 +792,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.xc">
-<span class="sig-name descname"><span class="pre">xc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.xc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.xc" title="Link to this definition"></a></dt>
 <dd><p>Exchange correlation functional used for creating this potential</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -801,87 +803,87 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">admm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">admm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">cc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">contracted</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contracted</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id10">
-<span class="sig-name descname"><span class="pre">core</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">core</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id11">
-<span class="sig-name descname"><span class="pre">diffuse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diffuse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id12">
-<span class="sig-name descname"><span class="pre">electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2323-L2384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2323-L2384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.from_str" title="Link to this definition"></a></dt>
 <dd><p>Get summary info from a string.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id13">
-<span class="sig-name descname"><span class="pre">lri</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lri</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id14">
-<span class="sig-name descname"><span class="pre">molopt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">molopt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id15">
-<span class="sig-name descname"><span class="pre">pc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id16">
-<span class="sig-name descname"><span class="pre">polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.softmatch">
-<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2312-L2321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.softmatch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2312-L2321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.softmatch" title="Link to this definition"></a></dt>
 <dd><p>Soft matching to see if two basis sets match.</p>
 <p>Will only match those attributes which <em>are</em> defined for this basis info object (one way checking)</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id17">
-<span class="sig-name descname"><span class="pre">sr</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id17" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sr</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id17" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id18">
-<span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id18" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id18" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id19">
-<span class="sig-name descname"><span class="pre">xc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id19" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id19" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BrokenSymmetry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrokenSymmetry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nel_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nel_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1789-L1918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrokenSymmetry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nel_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nel_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1789-L1918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Define the required atomic orbital occupation assigned in initialization
 of the density matrix, by adding or subtracting electrons from specific
@@ -903,7 +905,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_el</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxi_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1852-L1918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_el</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxi_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1852-L1918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el" title="Link to this definition"></a></dt>
 <dd><p>Create section from element, oxidation state, and spin.</p>
 </dd></dl>
 
@@ -911,7 +913,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cell">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1310-L1331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1310-L1331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cell" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the cell/lattice parameters for the simulation.</p>
 <p>Initialize the cell section.</p>
@@ -927,7 +929,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Coord">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1500-L1545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Coord" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1500-L1545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Coord" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Specify the coordinates of the atoms using a pymatgen structure object.</p>
 <dl class="field-list simple">
@@ -945,7 +947,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K_INPUT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L657-L781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K_INPUT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L657-L781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Special instance of ‘Section’ class that is meant to represent the overall CP2K input.
 Distinguishes itself from Section by overriding get_str() to not print this section’s
@@ -953,31 +955,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Initialize Cp2kInput by calling the super.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L694-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L694-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.from_lines">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L710-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_lines" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L710-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_lines" title="Link to this definition"></a></dt>
 <dd><p>Helper method to read lines of file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L701-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L701-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L680-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L680-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get string representation of the Cp2kInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'cp2k.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L764-L781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'cp2k.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L764-L781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write input to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -994,7 +996,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndigits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1548-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndigits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1548-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of the density of states.</p>
 <p>Initialize the DOS section.</p>
@@ -1012,35 +1014,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DataFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2848-L2879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DataFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2848-L2879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A data file for a CP2K calc.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2857-L2864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2857-L2864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Load from a file, reserved for child classes.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.from_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2866-L2870"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2866-L2870"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2877-L2879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2877-L2879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get string representation.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.objects">
-<span class="sig-name descname"><span class="pre">objects</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.objects" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">objects</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.objects" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2872-L2875"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2872-L2875"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write to a file.</p>
 </dd></dl>
 
@@ -1048,7 +1050,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Davidson">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Davidson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_prec_each</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_SINGLE_INVERSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1163-L1211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Davidson" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Davidson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_prec_each</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_SINGLE_INVERSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1163-L1211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Davidson" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Parameters for davidson diagonalization.</p>
 <dl class="field-list simple">
@@ -1084,7 +1086,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Dft">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dft</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_set_filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('BASIS_MOLOPT',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'GTH_POTENTIALS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wfn_restart_file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L849-L904"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Dft" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dft</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_set_filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('BASIS_MOLOPT',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'GTH_POTENTIALS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wfn_restart_file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L849-L904"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Dft" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the DFT parameters in CP2K.</p>
 <p>Initialize the DFT section.</p>
@@ -1107,7 +1109,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DftPlusU">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DftPlusU</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps_u_ramping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_u_ramping_each_scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_minus_j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_ramping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1447-L1497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DftPlusU" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DftPlusU</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps_u_ramping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_u_ramping_each_scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_minus_j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_ramping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1447-L1497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DftPlusU" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls DFT+U for an atom kind.</p>
 <p>Initialize the DftPlusU section.</p>
@@ -1128,7 +1130,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Diagonalization">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Diagonalization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps_adapt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_iter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_jacobi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jacobi_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-07</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1122-L1160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Diagonalization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Diagonalization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps_adapt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_iter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_jacobi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jacobi_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-07</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1122-L1160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Diagonalization" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls diagonalization settings (if using traditional diagonalization).</p>
 <p>Initialize the diagonalization section.</p>
@@ -1136,7 +1138,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.EDensityCube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EDensityCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1730-L1747"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.EDensityCube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EDensityCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1730-L1747"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.EDensityCube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of the electron density cube file.</p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
@@ -1179,7 +1181,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.E_Density_Cube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">E_Density_Cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1750-L1752"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.E_Density_Cube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">E_Density_Cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1750-L1752"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.E_Density_Cube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.EDensityCube" title="pymatgen.io.cp2k.inputs.EDensityCube"><code class="xref py py-class docutils literal notranslate"><span class="pre">EDensityCube</span></code></a></p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
 calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
@@ -1221,7 +1223,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.ForceEval">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceEval</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L824-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.ForceEval" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceEval</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L824-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.ForceEval" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the calculation of energy and forces in CP2K.</p>
 <p>Initialize the ForceEval section.</p>
@@ -1229,12 +1231,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianTypeOrbitalBasisSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">BasisInfo</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nset:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lmax:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lmin:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nshell:</span> <span class="pre">list[dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exponents:</span> <span class="pre">list[list[float]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coefficients:</span> <span class="pre">list[dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]]]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2445-L2601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianTypeOrbitalBasisSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">BasisInfo</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nset:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lmax:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lmin:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nshell:</span> <span class="pre">list[dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exponents:</span> <span class="pre">list[list[float]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coefficients:</span> <span class="pre">list[dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]]]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2445-L2601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="pymatgen.io.cp2k.inputs.AtomicMetadata"><code class="xref py py-class docutils literal notranslate"><span class="pre">AtomicMetadata</span></code></a></p>
 <p>Model definition of a GTO basis set.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info">
-<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info" title="Link to this definition"></a></dt>
 <dd><p>Cardinality of this basis</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1245,7 +1247,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset">
-<span class="sig-name descname"><span class="pre">nset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset" title="Link to this definition"></a></dt>
 <dd><p>Number of exponent sets</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1256,7 +1258,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n">
-<span class="sig-name descname"><span class="pre">n</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n" title="Link to this definition"></a></dt>
 <dd><p>Principle quantum number for each set</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1267,7 +1269,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax">
-<span class="sig-name descname"><span class="pre">lmax</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lmax</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax" title="Link to this definition"></a></dt>
 <dd><p>Maximum angular momentum quantum number for each set</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1278,7 +1280,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin">
-<span class="sig-name descname"><span class="pre">lmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin" title="Link to this definition"></a></dt>
 <dd><p>Minimum angular momentum quantum number for each set</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1289,7 +1291,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell">
-<span class="sig-name descname"><span class="pre">nshell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nshell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell" title="Link to this definition"></a></dt>
 <dd><p>Number of shells for angular momentum l for each set</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1300,7 +1302,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents">
-<span class="sig-name descname"><span class="pre">exponents</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">exponents</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents" title="Link to this definition"></a></dt>
 <dd><p>Exponents for each set</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1311,7 +1313,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients">
-<span class="sig-name descname"><span class="pre">coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients" title="Link to this definition"></a></dt>
 <dd><p>Contraction coefficients for each set. Dict[exp-&gt;l-&gt;shell]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1322,73 +1324,73 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id20">
-<span class="sig-name descname"><span class="pre">coefficients</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id20" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coefficients</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id20" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id21">
-<span class="sig-name descname"><span class="pre">exponents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id21" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">exponents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id21" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2533-L2601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2533-L2601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read from standard CP2K GTO formatted string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_keyword">
-<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2489-L2497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_keyword" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2489-L2497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_keyword" title="Link to this definition"></a></dt>
 <dd><p>Convert basis to keyword object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2504-L2531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2504-L2531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get standard CP2K GTO formatted string.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id22">
-<span class="sig-name descname"><span class="pre">info</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo"><span class="pre">BasisInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id22" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo"><span class="pre">BasisInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id22" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id23">
-<span class="sig-name descname"><span class="pre">lmax</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id23" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lmax</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id23" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id24">
-<span class="sig-name descname"><span class="pre">lmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id24" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id24" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id25">
-<span class="sig-name descname"><span class="pre">n</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id25" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id25" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nexp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nexp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nexp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nexp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nexp" title="Link to this definition"></a></dt>
 <dd><p>Number of exponents.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id26">
-<span class="sig-name descname"><span class="pre">nset</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id26" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nset</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id26" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id27">
-<span class="sig-name descname"><span class="pre">nshell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id27" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nshell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id27" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Global">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Global</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">project_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ENERGY_FORCE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L784-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Global" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Global</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">project_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ENERGY_FORCE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L784-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Global" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls ‘global’ settings for CP2K execution such as RUN_TYPE and PROJECT_NAME.</p>
 <p>Initialize the global section.</p>
@@ -1405,12 +1407,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GthPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">PotentialInfo</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_elecs:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_loc:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nexp_ppl:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c_exp_ppl:</span> <span class="pre">Sequence</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radii:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nprj:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nprj_ppnl:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hprj_ppnl:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2665-L2845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GthPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">PotentialInfo</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_elecs:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_loc:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nexp_ppl:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c_exp_ppl:</span> <span class="pre">Sequence</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radii:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nprj:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nprj_ppnl:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hprj_ppnl:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2665-L2845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="pymatgen.io.cp2k.inputs.AtomicMetadata"><code class="xref py py-class docutils literal notranslate"><span class="pre">AtomicMetadata</span></code></a></p>
 <p>Representation of GTH-type (pseudo)potential.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.info">
-<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.info" title="Link to this definition"></a></dt>
 <dd><p>Info about this potential</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1421,7 +1423,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.n_elecs">
-<span class="sig-name descname"><span class="pre">n_elecs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.n_elecs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n_elecs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.n_elecs" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons for each quantum number</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1432,7 +1434,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.r_loc">
-<span class="sig-name descname"><span class="pre">r_loc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.r_loc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">r_loc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.r_loc" title="Link to this definition"></a></dt>
 <dd><p>Radius of local projectors</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1443,7 +1445,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl">
-<span class="sig-name descname"><span class="pre">nexp_ppl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nexp_ppl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl" title="Link to this definition"></a></dt>
 <dd><p>Number of the local pseudopotential functions</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1454,7 +1456,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl">
-<span class="sig-name descname"><span class="pre">c_exp_ppl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">c_exp_ppl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl" title="Link to this definition"></a></dt>
 <dd><p>Sequence = field(None, description=”Coefficients of the local pseudopotential functions</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1465,7 +1467,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.radii">
-<span class="sig-name descname"><span class="pre">radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.radii" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.radii" title="Link to this definition"></a></dt>
 <dd><p>Radius of the nonlocal part for angular momentum quantum number l defined by the Gaussian
 function exponents alpha_prj_ppnl</p>
 <dl class="field-list simple">
@@ -1477,7 +1479,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.nprj">
-<span class="sig-name descname"><span class="pre">nprj</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nprj</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj" title="Link to this definition"></a></dt>
 <dd><p>Number of projectors</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1488,7 +1490,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl">
-<span class="sig-name descname"><span class="pre">nprj_ppnl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nprj_ppnl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl" title="Link to this definition"></a></dt>
 <dd><p>Number of the non-local projectors for the angular momentum quantum number</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1499,7 +1501,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl">
-<span class="sig-name descname"><span class="pre">hprj_ppnl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hprj_ppnl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl" title="Link to this definition"></a></dt>
 <dd><p>Coefficients of the non-local projector functions. Coeff ij for ang momentum l</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1515,79 +1517,79 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id28">
-<span class="sig-name descname"><span class="pre">c_exp_ppl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id28" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">c_exp_ppl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id28" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.from_section">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2738-L2745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.from_section" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2738-L2745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.from_section" title="Link to this definition"></a></dt>
 <dd><p>Extract GTH-formatted string from a section and convert it to model.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2780-L2845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2780-L2845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize model from a GTH formatted string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.get_keyword">
-<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2717-L2722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_keyword" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2717-L2722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_keyword" title="Link to this definition"></a></dt>
 <dd><p>Get keyword object for the potential.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.get_section">
-<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2724-L2736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_section" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2724-L2736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_section" title="Link to this definition"></a></dt>
 <dd><p>Convert model to a GTH-formatted section object for input files.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2747-L2778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2747-L2778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_str" title="Link to this definition"></a></dt>
 <dd><p>Convert model to a GTH-formatted string.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id29">
-<span class="sig-name descname"><span class="pre">hprj_ppnl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id29" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hprj_ppnl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id29" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id30">
-<span class="sig-name descname"><span class="pre">n_elecs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id30" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n_elecs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id30" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id31">
-<span class="sig-name descname"><span class="pre">nexp_ppl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id31" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nexp_ppl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id31" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id32">
-<span class="sig-name descname"><span class="pre">nprj</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id32" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nprj</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id32" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id33">
-<span class="sig-name descname"><span class="pre">nprj_ppnl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id33" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nprj_ppnl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id33" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id34">
-<span class="sig-name descname"><span class="pre">r_loc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id34" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">r_loc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id34" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id35">
-<span class="sig-name descname"><span class="pre">radii</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id35" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">radii</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id35" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Keyword</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L62-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Keyword</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L62-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A keyword argument in CP2K. Within CP2K Sections, which activate features
 of the CP2K code, the keywords are arguments that control the functionality of that feature.
@@ -1615,19 +1617,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L125-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L125-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the Keyword.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L142-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L142-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L154-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L154-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a string.</p>
 <p>Keywords must be labeled with strings. If the post-processor finds
 that the keywords is a number, then None is return (used by
@@ -1641,13 +1643,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L138-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L138-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.get_str" title="Link to this definition"></a></dt>
 <dd><p>String representation of Keyword.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.verbosity">
-<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L179-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.verbosity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L179-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.verbosity" title="Link to this definition"></a></dt>
 <dd><p>Change the printing of this keyword’s description.</p>
 </dd></dl>
 
@@ -1655,7 +1657,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KeywordList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L184-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KeywordList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L184-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Some keywords can be repeated, which makes accessing them via the normal dictionary
 methods a little unnatural. This class deals with this by defining a collection
@@ -1668,25 +1670,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">item</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L219-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">item</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L219-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.append" title="Link to this definition"></a></dt>
 <dd><p>Append the keyword list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.extend">
-<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L223-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.extend" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L223-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.extend" title="Link to this definition"></a></dt>
 <dd><p>Extend the keyword list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L227-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L227-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.get_str" title="Link to this definition"></a></dt>
 <dd><p>String representation of Keyword.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.verbosity">
-<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L231-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.verbosity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L231-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.verbosity" title="Link to this definition"></a></dt>
 <dd><p>Silence all keywords in keyword list.</p>
 </dd></dl>
 
@@ -1694,7 +1696,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kind">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kind</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magnetization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><span class="pre">GaussianTypeOrbitalBasisSet</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GTH_BASIS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential" title="pymatgen.io.cp2k.inputs.GthPotential"><span class="pre">GthPotential</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GTH_POTENTIALS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ghost</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><span class="pre">GaussianTypeOrbitalBasisSet</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1334-L1444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kind" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kind</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magnetization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><span class="pre">GaussianTypeOrbitalBasisSet</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GTH_BASIS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential" title="pymatgen.io.cp2k.inputs.GthPotential"><span class="pre">GthPotential</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GTH_POTENTIALS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ghost</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><span class="pre">GaussianTypeOrbitalBasisSet</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1334-L1444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kind" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Specify the information for the different atom types being simulated.</p>
 <p>Initialize a KIND section.</p>
@@ -1724,7 +1726,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KpointSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2145-L2183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KpointSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2145-L2183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KpointSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Specify a kpoint line to be calculated between special points.</p>
 <dl class="field-list simple">
@@ -1746,7 +1748,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kpoint_Set">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoint_Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2186-L2188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoint_Set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoint_Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2186-L2188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoint_Set" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">KpointSet</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1767,7 +1769,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kpoints">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_geo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">full_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parallel_group_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scheme</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MONKHORST-PACK'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wavefunctions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COMPLEX'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2000-L2142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_geo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">full_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parallel_group_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scheme</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MONKHORST-PACK'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wavefunctions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COMPLEX'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2000-L2142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoints" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Description of the k-points to use for the calculation.</p>
 <dl class="field-list simple">
@@ -1801,7 +1803,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kpoints.from_kpoints">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">VaspKpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2086-L2142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoints.from_kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">VaspKpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2086-L2142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoints.from_kpoints" title="Link to this definition"></a></dt>
 <dd><p>Initialize the section from a Kpoints object (pymatgen.io.vasp.inputs). CP2K
 does not have an automatic gamma-point constructor, so this is generally used
 to get the number of divisions from a kpoint static constructor and then
@@ -1824,7 +1826,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.LDOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LDOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1622-L1658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.LDOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LDOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1622-L1658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.LDOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of the LDOS (List-Density of states). i.e. projects onto specific atoms.</p>
 <p>Initialize the LDOS section.</p>
@@ -1842,7 +1844,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.MOCubes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MOCubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1686-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.MOCubes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MOCubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1686-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.MOCubes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of the molecular orbital eigenvalues.</p>
 <p>Initialize the MO_CUBES section.</p>
@@ -1850,14 +1852,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.MO_Cubes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MO_Cubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1725-L1727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.MO_Cubes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MO_Cubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1725-L1727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.MO_Cubes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.MOCubes" title="pymatgen.io.cp2k.inputs.MOCubes"><code class="xref py py-class docutils literal notranslate"><span class="pre">MOCubes</span></code></a></p>
 <p>Initialize the MO_CUBES section.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Mgrid">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mgrid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">80</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngrids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">progression_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1057-L1119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Mgrid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mgrid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">80</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngrids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">progression_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1057-L1119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Mgrid" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the multigrid for numerical integration.</p>
 <p>Initialize the MGRID section.</p>
@@ -1881,7 +1883,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.OrbitalTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">minimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_ALL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'STRICT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupation_preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linesearch</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1214-L1307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.OrbitalTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">minimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_ALL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'STRICT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupation_preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linesearch</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1214-L1307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.OrbitalTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Turns on the Orbital Transformation scheme for diagonalizing the Hamiltonian. Often faster
 and with guaranteed convergence compared to normal diagonalization, but requires the system
@@ -1926,7 +1928,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PBE">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PBE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameterization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ORIG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1954-L1997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PBE" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PBE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameterization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ORIG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1954-L1997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PBE" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Info about the PBE functional.</p>
 <dl class="field-list simple">
@@ -1946,7 +1948,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PDOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1582-L1619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PDOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1582-L1619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PDOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of projected density of states onto the different atom KINDS
 (elemental decomposed DOS).</p>
@@ -1964,12 +1966,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotentialFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2893-L2901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotentialFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2893-L2901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile" title="pymatgen.io.cp2k.inputs.DataFile"><code class="xref py py-class docutils literal notranslate"><span class="pre">DataFile</span></code></a></p>
 <p>Data file for potentials only.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialFile.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2897-L2901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2897-L2901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a string representation.</p>
 </dd></dl>
 
@@ -1977,12 +1979,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotentialInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlcc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2604-L2662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotentialInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlcc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2604-L2662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Metadata for this potential.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.electrons">
-<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.electrons" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.electrons" title="Link to this definition"></a></dt>
 <dd><p>Total number of electrons</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1993,7 +1995,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.potential_type">
-<span class="sig-name descname"><span class="pre">potential_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.potential_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potential_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.potential_type" title="Link to this definition"></a></dt>
 <dd><p>Potential type (e.g. GTH)</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2004,7 +2006,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.nlcc">
-<span class="sig-name descname"><span class="pre">nlcc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.nlcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nlcc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.nlcc" title="Link to this definition"></a></dt>
 <dd><p>Nonlinear core corrected potential</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2015,7 +2017,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.xc">
-<span class="sig-name descname"><span class="pre">xc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.xc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.xc" title="Link to this definition"></a></dt>
 <dd><p>Exchange correlation functional used for creating this potential</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2026,42 +2028,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id36">
-<span class="sig-name descname"><span class="pre">electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id36" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id36" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2632-L2662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2632-L2662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.from_str" title="Link to this definition"></a></dt>
 <dd><p>Get a CP2K formatted string representation.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id37">
-<span class="sig-name descname"><span class="pre">nlcc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id37" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nlcc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id37" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id38">
-<span class="sig-name descname"><span class="pre">potential_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id38" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potential_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id38" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.softmatch">
-<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L2621-L2630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.softmatch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L2621-L2630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.softmatch" title="Link to this definition"></a></dt>
 <dd><p>Soft matching to see if two potentials match.</p>
 <p>Will only match those attributes which <em>are</em> defined for this basis info object (one way checking)</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id39">
-<span class="sig-name descname"><span class="pre">xc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id39" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id39" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.QS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GPW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_pgf_orb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extrapolation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ASPC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L924-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.QS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GPW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_pgf_orb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extrapolation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ASPC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L924-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.QS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the quickstep settings (DFT driver).</p>
 <p>Initialize the QS Section.</p>
@@ -2088,7 +2090,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Scf">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Scf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_guess</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'RESTART'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L988-L1054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Scf" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Scf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_guess</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'RESTART'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L988-L1054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Scf" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the self consistent field loop.</p>
 <p>Initialize the Scf section.</p>
@@ -2122,7 +2124,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">section_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">location</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L237-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">section_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">location</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L237-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic input representation of input to CP2K. Activates functionality inside of the
 CP2K executable.</p>
@@ -2164,13 +2166,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.add">
-<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L378-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.add" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L378-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.add" title="Link to this definition"></a></dt>
 <dd><p>Add another keyword to the current section.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.by_path">
-<span class="sig-name descname"><span class="pre">by_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L527-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.by_path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">by_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L527-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.by_path" title="Link to this definition"></a></dt>
 <dd><p>Access a sub-section using a path. Used by the file parser.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2181,7 +2183,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.check">
-<span class="sig-name descname"><span class="pre">check</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L510-L525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.check" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L510-L525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.check" title="Link to this definition"></a></dt>
 <dd><p>Check if section exists within the current using a path. Can be useful for cross-checking
 whether or not required dependencies have been satisfied, which CP2K does not enforce.</p>
 <dl class="field-list simple">
@@ -2193,7 +2195,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get">
-<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L384-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L384-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get" title="Link to this definition"></a></dt>
 <dd><p>Similar to get for dictionaries. This will attempt to retrieve the
 section or keyword matching d. Will not raise an error if d does not exist.</p>
 <dl class="field-list simple">
@@ -2208,7 +2210,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get_keyword">
-<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L410-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_keyword" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L410-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_keyword" title="Link to this definition"></a></dt>
 <dd><p>Get function, only for subsections.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2222,7 +2224,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get_section">
-<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L398-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_section" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L398-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_section" title="Link to this definition"></a></dt>
 <dd><p>Get function, only for subsections.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2236,37 +2238,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L542-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L542-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get string representation of Section.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.inc">
-<span class="sig-name descname"><span class="pre">inc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L492-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.inc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L492-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.inc" title="Link to this definition"></a></dt>
 <dd><p>Mongo style dict modification. Include.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.insert">
-<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.SectionList" title="pymatgen.io.cp2k.inputs.SectionList"><span class="pre">SectionList</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L504-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.insert" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.SectionList" title="pymatgen.io.cp2k.inputs.SectionList"><span class="pre">SectionList</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L504-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.insert" title="Link to this definition"></a></dt>
 <dd><p>Insert a new section as a subsection of the current one.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.safeset">
-<span class="sig-name descname"><span class="pre">safeset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L476-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.safeset" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">safeset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L476-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.safeset" title="Link to this definition"></a></dt>
 <dd><p>Alias for update with strict (no insertions). Used by custodian.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.set">
-<span class="sig-name descname"><span class="pre">set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L472-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L472-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.set" title="Link to this definition"></a></dt>
 <dd><p>Alias for update. Used by custodian.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.setitem">
-<span class="sig-name descname"><span class="pre">setitem</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L357-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.setitem" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setitem</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L357-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.setitem" title="Link to this definition"></a></dt>
 <dd><p>Helper function for setting items. Kept separate from the double-underscore function so that
 “strict” option can be made possible.</p>
 <p>strict will only set values for items that already have a key entry (no insertion).</p>
@@ -2274,19 +2276,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.silence">
-<span class="sig-name descname"><span class="pre">silence</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L587-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.silence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">silence</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L587-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.silence" title="Link to this definition"></a></dt>
 <dd><p>Recursively delete all print sections so that only defaults are printed out.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.unset">
-<span class="sig-name descname"><span class="pre">unset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L480-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.unset" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L480-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.unset" title="Link to this definition"></a></dt>
 <dd><p>Dict based deletion. Used by custodian.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.update">
-<span class="sig-name descname"><span class="pre">update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L422-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.update" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L422-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.update" title="Link to this definition"></a></dt>
 <dd><p>Update the Section according to a dictionary argument. This is most useful
 for providing user-override settings to default parameters. As you pass a
 dictionary the class variables like “description”, “location”, or “repeats”
@@ -2320,7 +2322,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.verbosity">
-<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L575-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.verbosity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L575-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.verbosity" title="Link to this definition"></a></dt>
 <dd><p>Change the section verbosity recursively by turning on/off the printing of descriptions.
 Turning off descriptions may reduce the appealing documentation of input files, but also
 helps de-clutter them.</p>
@@ -2330,7 +2332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SectionList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L596-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SectionList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L596-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Section list.</p>
 <p>Initialize a SectionList object using a sequence of sections.</p>
@@ -2341,32 +2343,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">item</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L643-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">item</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L643-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.append" title="Link to this definition"></a></dt>
 <dd><p>Append the section list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.extend">
-<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L647-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.extend" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L647-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.extend" title="Link to this definition"></a></dt>
 <dd><p>Extend the section list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.get">
-<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L637-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.get" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L637-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.get" title="Link to this definition"></a></dt>
 <dd><p>Get for section list. If index is specified, return the section at that index.
 Otherwise, return a get on the last section.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L633-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L633-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return string representation of section list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.verbosity">
-<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L651-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.verbosity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L651-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.verbosity" title="Link to this definition"></a></dt>
 <dd><p>Silence all sections in section list.</p>
 </dd></dl>
 
@@ -2374,7 +2376,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Smear">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Smear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elec_temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FERMI_DIRAC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_magnetic_moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1755-L1786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Smear" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Smear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elec_temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FERMI_DIRAC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_magnetic_moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1755-L1786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Smear" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Control electron smearing.</p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
@@ -2417,7 +2419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Subsys">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Subsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L907-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Subsys" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Subsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L907-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Subsys" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the definition of the system to be simulated.</p>
 <p>Initialize the subsys section.</p>
@@ -2425,7 +2427,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.VHartreeCube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VHartreeCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1661-L1678"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.VHartreeCube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VHartreeCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1661-L1678"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.VHartreeCube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of the hartree potential as a cube file.</p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
@@ -2468,7 +2470,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.V_Hartree_Cube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_Hartree_Cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1681-L1683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.V_Hartree_Cube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_Hartree_Cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1681-L1683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.V_Hartree_Cube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.VHartreeCube" title="pymatgen.io.cp2k.inputs.VHartreeCube"><code class="xref py py-class docutils literal notranslate"><span class="pre">VHartreeCube</span></code></a></p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
 calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
@@ -2510,7 +2512,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.XCFunctional">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XCFunctional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1921-L1946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.XCFunctional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XCFunctional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1921-L1946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.XCFunctional" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Info about which XC functional to use.</p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
@@ -2553,7 +2555,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Xc_Functional">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xc_Functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/inputs.py#L1949-L1951"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Xc_Functional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xc_Functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/inputs.py#L1949-L1951"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Xc_Functional" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.XCFunctional" title="pymatgen.io.cp2k.inputs.XCFunctional"><code class="xref py py-class docutils literal notranslate"><span class="pre">XCFunctional</span></code></a></p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
 calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
@@ -2600,7 +2602,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 for parsing CP2K-related outputs.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_load</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L35-L1637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_load</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L35-L1637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parse output file from CP2K. The CP2K output file is very flexible in the way that
 it is returned. This class will automatically parse parameters that should always be present,
@@ -2619,93 +2621,93 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1607-L1637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1607-L1637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary representation of the output.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.band_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">band_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.band_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">band_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.band_structure" title="Link to this definition"></a></dt>
 <dd><p>Band structure object if it has been parsed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.calculation_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculation_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.calculation_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculation_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.calculation_type" title="Link to this definition"></a></dt>
 <dd><p>The calculation type (what io.vasp.outputs calls run_type).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.charge" title="Link to this definition"></a></dt>
 <dd><p>Charge from the input file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.complete_dos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.complete_dos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.complete_dos" title="Link to this definition"></a></dt>
 <dd><p>Complete dos object if it has been parsed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.completed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completed</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.completed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completed</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.completed" title="Link to this definition"></a></dt>
 <dd><p>Did the calculation complete.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.convergence">
-<span class="sig-name descname"><span class="pre">convergence</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L401-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.convergence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convergence</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L401-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.convergence" title="Link to this definition"></a></dt>
 <dd><p>Check whether or not the SCF and geometry optimization cycles converged.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.cp2k_version">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cp2k_version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.cp2k_version" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cp2k_version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.cp2k_version" title="Link to this definition"></a></dt>
 <dd><p>The CP2K version used in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.is_hubbard">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hubbard</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_hubbard" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hubbard</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_hubbard" title="Link to this definition"></a></dt>
 <dd><p>True if hubbard +U correction was used.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.is_metal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_metal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_metal" title="Link to this definition"></a></dt>
 <dd><p>Was a band gap found? i.e. is it a metal.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.is_molecule">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_molecule</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_molecule</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_molecule" title="Link to this definition"></a></dt>
 <dd><p>True if the CP2K output was generated for a molecule (i.e.
 no periodicity in the cell).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.multiplicity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multiplicity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.multiplicity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multiplicity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.multiplicity" title="Link to this definition"></a></dt>
 <dd><p>The spin multiplicity from input file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.num_warnings">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_warnings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.num_warnings" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_warnings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.num_warnings" title="Link to this definition"></a></dt>
 <dd><p>How many warnings showed up during the run.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_atomic_kind_info">
-<span class="sig-name descname"><span class="pre">parse_atomic_kind_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L733-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_atomic_kind_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_atomic_kind_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L733-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_atomic_kind_info" title="Link to this definition"></a></dt>
 <dd><p>Parse info on what atomic kinds are present and what basis/pseudopotential is describing
 each of them.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_bandstructure">
-<span class="sig-name descname"><span class="pre">parse_bandstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandstructure_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1264-L1342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_bandstructure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_bandstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandstructure_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1264-L1342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_bandstructure" title="Link to this definition"></a></dt>
 <dd><p>Parse a CP2K bandstructure file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2721,31 +2723,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cell_params">
-<span class="sig-name descname"><span class="pre">parse_cell_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L700-L731"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cell_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_cell_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L700-L731"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cell_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the lattice parameters (initial) from the output file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_chi_tensor">
-<span class="sig-name descname"><span class="pre">parse_chi_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chi_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1402-L1455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_chi_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_chi_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chi_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1402-L1455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_chi_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parse the magnetic susceptibility tensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cp2k_params">
-<span class="sig-name descname"><span class="pre">parse_cp2k_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L542-L551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cp2k_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_cp2k_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L542-L551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cp2k_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the CP2K general parameters from CP2K output file into a dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dft_params">
-<span class="sig-name descname"><span class="pre">parse_dft_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L582-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dft_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_dft_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L582-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dft_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the DFT parameters (as well as functional, HF, vdW params).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dos">
-<span class="sig-name descname"><span class="pre">parse_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1178-L1252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1178-L1252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dos" title="Link to this definition"></a></dt>
 <dd><p>Parse the dos files produced by CP2K calculation. CP2K produces different files based
 on the input file rather than assimilating them all into one file.</p>
 <p>One file type is the overall DOS file, which is used for k-point calculations. For
@@ -2770,7 +2772,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_energies">
-<span class="sig-name descname"><span class="pre">parse_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L439-L467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L439-L467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_energies" title="Link to this definition"></a></dt>
 <dd><p>Get the total energy from a CP2K calculation. Presently, the energy reported in the
 trajectory (pos.xyz) file takes precedence over the energy reported in the main output
 file. This is because the trajectory file keeps track of energies in between restarts,
@@ -2780,69 +2782,69 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_files">
-<span class="sig-name descname"><span class="pre">parse_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L215-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L215-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_files" title="Link to this definition"></a></dt>
 <dd><p>Identify files present in the directory with the CP2K output file. Looks for trajectories,
 dos, and cubes.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_forces">
-<span class="sig-name descname"><span class="pre">parse_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L469-L487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_forces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L469-L487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_forces" title="Link to this definition"></a></dt>
 <dd><p>Get the forces from the forces file, or from the main output file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_global_params">
-<span class="sig-name descname"><span class="pre">parse_global_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L574-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_global_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_global_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L574-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_global_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the GLOBAL section parameters from CP2K output file into a dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_gtensor">
-<span class="sig-name descname"><span class="pre">parse_gtensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gtensor_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1365-L1400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_gtensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_gtensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gtensor_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1365-L1400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_gtensor" title="Link to this definition"></a></dt>
 <dd><p>Parse a file containing g tensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hirshfeld">
-<span class="sig-name descname"><span class="pre">parse_hirshfeld</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L953-L1002"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hirshfeld" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_hirshfeld</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L953-L1002"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hirshfeld" title="Link to this definition"></a></dt>
 <dd><p>Parse the Hirshfeld population analysis for each step.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_homo_lumo">
-<span class="sig-name descname"><span class="pre">parse_homo_lumo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1154-L1176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_homo_lumo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_homo_lumo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1154-L1176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_homo_lumo" title="Link to this definition"></a></dt>
 <dd><p>Find the HOMO - LUMO gap in [eV]. Returns the last value. For gaps/eigenvalues decomposed
 by spin up/spin down channel and over many ionic steps, see parse_mo_eigenvalues().</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hyperfine">
-<span class="sig-name descname"><span class="pre">parse_hyperfine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hyperfine_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1344-L1363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hyperfine" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_hyperfine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hyperfine_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1344-L1363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hyperfine" title="Link to this definition"></a></dt>
 <dd><p>Parse a file containing hyperfine coupling tensors for each atomic site.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_initial_structure">
-<span class="sig-name descname"><span class="pre">parse_initial_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L322-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_initial_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_initial_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L322-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_initial_structure" title="Link to this definition"></a></dt>
 <dd><p>Parse the initial structure from the main CP2K output file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_input">
-<span class="sig-name descname"><span class="pre">parse_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L563-L572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L563-L572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_input" title="Link to this definition"></a></dt>
 <dd><p>Load in the input set from the input file (if it can be found).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_ionic_steps">
-<span class="sig-name descname"><span class="pre">parse_ionic_steps</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L519-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_ionic_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_ionic_steps</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L519-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_ionic_steps" title="Link to this definition"></a></dt>
 <dd><p>Parse the ionic step info. If already parsed, this will just assimilate.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mo_eigenvalues">
-<span class="sig-name descname"><span class="pre">parse_mo_eigenvalues</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1004-L1152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mo_eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_mo_eigenvalues</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1004-L1152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mo_eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>Parse the MO eigenvalues from the CP2K output file. Will get the eigenvalues (and band gap)
 at each ionic step (if more than one exist).</p>
 <p>Everything is decomposed by spin channel. If calculation was performed without spin
@@ -2852,68 +2854,68 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mulliken">
-<span class="sig-name descname"><span class="pre">parse_mulliken</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L939-L951"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_mulliken</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L939-L951"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mulliken" title="Link to this definition"></a></dt>
 <dd><p>Parse the mulliken population analysis info for each step.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_nmr_shift">
-<span class="sig-name descname"><span class="pre">parse_nmr_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1457-L1459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_nmr_shift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_nmr_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1457-L1459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_nmr_shift" title="Link to this definition"></a></dt>
 <dd><p>Parse NMR calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_opt_steps">
-<span class="sig-name descname"><span class="pre">parse_opt_steps</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L887-L937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_opt_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_opt_steps</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L887-L937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_opt_steps" title="Link to this definition"></a></dt>
 <dd><p>Parse the geometry optimization information.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_overlap_condition">
-<span class="sig-name descname"><span class="pre">parse_overlap_condition</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L674-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_overlap_condition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_overlap_condition</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L674-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_overlap_condition" title="Link to this definition"></a></dt>
 <dd><p>Retrieve the overlap condition number.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_plus_u_params">
-<span class="sig-name descname"><span class="pre">parse_plus_u_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L553-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_plus_u_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_plus_u_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L553-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_plus_u_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the DFT+U params.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_qs_params">
-<span class="sig-name descname"><span class="pre">parse_qs_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L656-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_qs_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_qs_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L656-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_qs_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the DFT parameters (as well as functional, HF, vdW params).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_raman">
-<span class="sig-name descname"><span class="pre">parse_raman</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1465-L1467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_raman" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_raman</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1465-L1467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_raman" title="Link to this definition"></a></dt>
 <dd><p>Parse raman calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_opt">
-<span class="sig-name descname"><span class="pre">parse_scf_opt</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L834-L863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_opt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_scf_opt</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L834-L863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_opt" title="Link to this definition"></a></dt>
 <dd><p>Parse the SCF cycles (not usually important).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_params">
-<span class="sig-name descname"><span class="pre">parse_scf_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L684-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_scf_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L684-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_params" title="Link to this definition"></a></dt>
 <dd><p>Retrieve the most import SCF parameters: the max number of scf cycles (max_scf),
 the convergence cutoff for scf (eps_scf),.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_stresses">
-<span class="sig-name descname"><span class="pre">parse_stresses</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L489-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_stresses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_stresses</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L489-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_stresses" title="Link to this definition"></a></dt>
 <dd><p>Get the stresses from stress file, or from the main output file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_structures">
-<span class="sig-name descname"><span class="pre">parse_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L264-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L264-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_structures" title="Link to this definition"></a></dt>
 <dd><p>Parse the structures from a CP2K calculation. Static calculations simply use the initial
 structure. For calculations with ionic motion, the function will look for the appropriate
 trajectory and lattice files based on naming convention. If no file is given, and no file
@@ -2924,31 +2926,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_tddfpt">
-<span class="sig-name descname"><span class="pre">parse_tddfpt</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1461-L1463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_tddfpt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_tddfpt</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1461-L1463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_tddfpt" title="Link to this definition"></a></dt>
 <dd><p>Parse TDDFPT calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_timing">
-<span class="sig-name descname"><span class="pre">parse_timing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L865-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_timing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_timing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L865-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_timing" title="Link to this definition"></a></dt>
 <dd><p>Parse the timing info (how long did the run take).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_total_numbers">
-<span class="sig-name descname"><span class="pre">parse_total_numbers</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L811-L832"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_total_numbers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_total_numbers</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L811-L832"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_total_numbers" title="Link to this definition"></a></dt>
 <dd><p>Parse total numbers (not usually important).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.project_name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.project_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.project_name" title="Link to this definition"></a></dt>
 <dd><p>What project name was used for this calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.ran_successfully">
-<span class="sig-name descname"><span class="pre">ran_successfully</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L378-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.ran_successfully" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ran_successfully</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L378-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.ran_successfully" title="Link to this definition"></a></dt>
 <dd><p>Sanity checks that the program ran successfully. Looks at the bottom of the CP2K output
 file for the “PROGRAM ENDED” line, which is printed when successfully ran. Also grabs
 the number of warnings issued.</p>
@@ -2956,7 +2958,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.read_pattern">
-<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1484-L1516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1484-L1516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_pattern" title="Link to this definition"></a></dt>
 <dd><p>Originally from pymatgen.io.vasp.outputs.Outcar.</p>
 <p>General pattern reading. Uses monty’s regrep method. Takes the same
 arguments.</p>
@@ -2987,7 +2989,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.read_table_pattern">
-<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only=True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strip=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1518-L1605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_table_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only=True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strip=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1518-L1605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_table_pattern" title="Link to this definition"></a></dt>
 <dd><p>This function originated in pymatgen.io.vasp.outputs.Outcar.</p>
 <p>Parse table-like data. A table composes of three parts: header,
 main body, footer. All the data matches “row pattern” in the main body
@@ -3032,13 +3034,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.run_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">run_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.run_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">run_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.run_type" title="Link to this definition"></a></dt>
 <dd><p>What type of run (Energy, MD, etc.) was performed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.spin_polarized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.spin_polarized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Was the calculation spin polarized.</p>
 </dd></dl>
 
@@ -3046,19 +3048,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.parse_dos">
-<span class="sig-name descname"><span class="pre">parse_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1660-L1676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1660-L1676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_dos" title="Link to this definition"></a></dt>
 <dd><p>Parse a dos file. This format is different from the pdos files.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.parse_energy_file">
-<span class="sig-name descname"><span class="pre">parse_energy_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1641-L1656"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_energy_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_energy_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1641-L1656"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_energy_file" title="Link to this definition"></a></dt>
 <dd><p>Parse energy file for calculations with multiple ionic steps.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.parse_pdos">
-<span class="sig-name descname"><span class="pre">parse_pdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_channel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">total</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/outputs.py#L1679-L1786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_pdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_channel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">total</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/outputs.py#L1679-L1786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_pdos" title="Link to this definition"></a></dt>
 <dd><p>Parse a single DOS file created by CP2K. Must contain one PDOS snapshot. i.e. you cannot
 use this cannot deal with multiple concatenated dos files.</p>
 <dl class="field-list simple">
@@ -3114,7 +3116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.CellOptSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CellOptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1389-L1394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.CellOptSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CellOptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1389-L1394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.CellOptSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for cell optimization relaxation.</p>
 <dl class="field-list simple">
@@ -3191,21 +3193,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.Cp2kValidationError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kValidationError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">message</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1421-L1432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.Cp2kValidationError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kValidationError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">message</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1421-L1432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.Cp2kValidationError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>CP2K validation exception. Not exhausted. May raise validation
 errors for features which actually do work if using a newer version
 of CP2K.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION">
-<span class="sig-name descname"><span class="pre">CP2K_VERSION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'v2022.1'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cp2k/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CP2K_VERSION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'v2022.1'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cp2k/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DftSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">project_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_and_potential</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GPW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-12</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DIIS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_SINGLE_INVERSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'IRAC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linesearch</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupation_preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngrids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">progression_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">override_default_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wfn_restart_file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L81-L1371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DftSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">project_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_and_potential</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GPW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-12</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DIIS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_SINGLE_INVERSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'IRAC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linesearch</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupation_preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngrids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">progression_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">override_default_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wfn_restart_file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L81-L1371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput" title="pymatgen.io.cp2k.inputs.Cp2kInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">Cp2kInput</span></code></a></p>
 <p>Base for an input set using the Quickstep module (i.e. a DFT calculation). The DFT section is
 pretty vast in CP2K, so this set hopes to make the DFT setup fairly simple. The provided
@@ -3282,19 +3284,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_epr">
-<span class="sig-name descname"><span class="pre">activate_epr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1116-L1121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_epr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_epr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1116-L1121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_epr" title="Link to this definition"></a></dt>
 <dd><p>Calculate g-tensor. Requires localize. Suggested with GAPW.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_fast_minimization">
-<span class="sig-name descname"><span class="pre">activate_fast_minimization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1206-L1215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_fast_minimization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_fast_minimization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1206-L1215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_fast_minimization" title="Link to this definition"></a></dt>
 <dd><p>Modify the set to use fast SCF minimization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_hybrid">
-<span class="sig-name descname"><span class="pre">activate_hybrid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hybrid_functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'PBE0'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hf_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gga_x_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.75</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gga_c_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_memory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.11</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_coulomb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_gaussian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_longrange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BASIS_PROJECTION'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_purification_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_exch_correction_func</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DEFAULT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_schwarz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-07</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_schwarz_forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen_on_initial_p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen_p_forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L724-L982"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_hybrid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_hybrid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hybrid_functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'PBE0'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hf_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gga_x_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.75</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gga_c_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_memory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.11</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_coulomb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_gaussian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_longrange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BASIS_PROJECTION'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_purification_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_exch_correction_func</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DEFAULT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_schwarz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-07</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_schwarz_forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen_on_initial_p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen_p_forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L724-L982"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_hybrid" title="Link to this definition"></a></dt>
 <dd><p>Basic set for activating hybrid DFT calculation using Auxiliary Density Matrix Method.</p>
 <p>Note 1: When running ADMM with CP2K, memory is very important. If the memory requirements
 exceed what is available (see max_memory), then CP2K will have to calculate the 4-electron
@@ -3362,13 +3364,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_hyperfine">
-<span class="sig-name descname"><span class="pre">activate_hyperfine</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1144-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_hyperfine" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_hyperfine</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1144-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_hyperfine" title="Link to this definition"></a></dt>
 <dd><p>Print the hyperfine coupling constants.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_localize">
-<span class="sig-name descname"><span class="pre">activate_localize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">states</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'OCCUPIED'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'FULL_ALL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">restart</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1148-L1172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_localize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_localize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">states</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'OCCUPIED'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'FULL_ALL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">restart</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1148-L1172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_localize" title="Link to this definition"></a></dt>
 <dd><p>Activate calculation of the maximally localized wannier functions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3384,7 +3386,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_motion">
-<span class="sig-name descname"><span class="pre">activate_motion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_drift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.003</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rms_drift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.00045</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rms_force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0003</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_iter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BFGS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trust_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NVE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermostat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NOSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nproc_rep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L984-L1108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_motion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_motion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_drift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.003</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rms_drift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.00045</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rms_force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0003</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_iter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BFGS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trust_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NVE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermostat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NOSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nproc_rep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L984-L1108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_motion" title="Link to this definition"></a></dt>
 <dd><p>Turns on the motion section for GEO_OPT, CELL_OPT, etc. calculations.
 Will turn on the printing subsections and also bind any constraints
 to their respective atoms.</p>
@@ -3392,44 +3394,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_nmr">
-<span class="sig-name descname"><span class="pre">activate_nmr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1123-L1128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_nmr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_nmr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1123-L1128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_nmr" title="Link to this definition"></a></dt>
 <dd><p>Calculate nmr shifts. Requires localize. Suggested with GAPW.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_nonperiodic">
-<span class="sig-name descname"><span class="pre">activate_nonperiodic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">solver</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ANALYTIC'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1237-L1246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_nonperiodic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_nonperiodic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">solver</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ANALYTIC'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1237-L1246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_nonperiodic" title="Link to this definition"></a></dt>
 <dd><p>Activates a calculation with non-periodic calculations by turning of PBC and
 changing the poisson solver. Still requires a CELL to put the atoms.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_polar">
-<span class="sig-name descname"><span class="pre">activate_polar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1136-L1142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_polar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_polar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1136-L1142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_polar" title="Link to this definition"></a></dt>
 <dd><p>Calculate polarizations (including raman).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_robust_minimization">
-<span class="sig-name descname"><span class="pre">activate_robust_minimization</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1217-L1225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_robust_minimization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_robust_minimization</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1217-L1225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_robust_minimization" title="Link to this definition"></a></dt>
 <dd><p>Modify the set to use more robust SCF minimization technique.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_spinspin">
-<span class="sig-name descname"><span class="pre">activate_spinspin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1130-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_spinspin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_spinspin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1130-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_spinspin" title="Link to this definition"></a></dt>
 <dd><p>Calculate spin-spin coupling tensor. Requires localize.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_tddfpt">
-<span class="sig-name descname"><span class="pre">activate_tddfpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1110-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_tddfpt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_tddfpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1110-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_tddfpt" title="Link to this definition"></a></dt>
 <dd><p>Activate TDDFPT for calculating excited states. Only works with GPW. Supports hfx.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_vdw_potential">
-<span class="sig-name descname"><span class="pre">activate_vdw_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dispersion_functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1174-L1204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_vdw_potential" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_vdw_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dispersion_functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1174-L1204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_vdw_potential" title="Link to this definition"></a></dt>
 <dd><p>Activate van der Waals dispersion corrections.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3445,19 +3447,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_very_strict_minimization">
-<span class="sig-name descname"><span class="pre">activate_very_strict_minimization</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1227-L1235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_very_strict_minimization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_very_strict_minimization</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1227-L1235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_very_strict_minimization" title="Link to this definition"></a></dt>
 <dd><p>Method to modify the set to use very strict SCF minimization scheme.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.create_subsys">
-<span class="sig-name descname"><span class="pre">create_subsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1248-L1313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.create_subsys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">create_subsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1248-L1313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.create_subsys" title="Link to this definition"></a></dt>
 <dd><p>Create the structure for the input.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis_and_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_and_potential</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L357-L559"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis_and_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_and_potential</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L357-L559"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary of basis and potential info for constructing the input file.</p>
 <p>data in basis_and_potential argument can be specified in several ways:</p>
 <blockquote>
@@ -3515,20 +3517,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.get_cutoff_from_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_cutoff_from_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L561-L579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_cutoff_from_basis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_cutoff_from_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L561-L579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_cutoff_from_basis" title="Link to this definition"></a></dt>
 <dd><p>Given a basis and a relative cutoff. Determine the ideal cutoff variable.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.get_xc_functionals">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_xc_functionals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xc_functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L581-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_xc_functionals" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_xc_functionals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xc_functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L581-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_xc_functionals" title="Link to this definition"></a></dt>
 <dd><p>Get XC functionals. If simplified names are provided in kwargs, they
 will be expanded into their corresponding X and C names.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.modify_dft_print_iters">
-<span class="sig-name descname"><span class="pre">modify_dft_print_iters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iters</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_last</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'no'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'numeric'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symbolic'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'no'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1315-L1358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.modify_dft_print_iters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">modify_dft_print_iters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iters</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_last</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'no'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'numeric'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symbolic'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'no'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1315-L1358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.modify_dft_print_iters" title="Link to this definition"></a></dt>
 <dd><p>Modify all DFT print iterations at once. Common use is to set iters to the max
 number of iterations + 1 and then set add_last to numeric. This would have the
 effect of printing only the first and last iteration, which might be useful for
@@ -3549,7 +3551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_bandstructure">
-<span class="sig-name descname"><span class="pre">print_bandstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L692-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_bandstructure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_bandstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L692-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_bandstructure" title="Link to this definition"></a></dt>
 <dd><p>Attaches a non-scf band structure calc the end of an SCF loop.</p>
 <p>This requires a kpoint calculation, which is not always default in CP2K.</p>
 <dl class="field-list simple">
@@ -3561,7 +3563,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_dos">
-<span class="sig-name descname"><span class="pre">print_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndigits</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L626-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndigits</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L626-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_dos" title="Link to this definition"></a></dt>
 <dd><p>Activate printing of the overall DOS file.</p>
 <p>Note: As of 2022.1, ndigits needs to be set to a sufficient value to ensure data is not lost.
 Note: As of 2022.1, can only be used with a k-point calculation.</p>
@@ -3569,25 +3571,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_e_density">
-<span class="sig-name descname"><span class="pre">print_e_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stride</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L687-L690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_e_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_e_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stride</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L687-L690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_e_density" title="Link to this definition"></a></dt>
 <dd><p>Controls the printing of cube files with electronic density and, for UKS, the spin density.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_forces">
-<span class="sig-name descname"><span class="pre">print_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L620-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_forces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L620-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_forces" title="Link to this definition"></a></dt>
 <dd><p>Print out the forces and stress during calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_hirshfeld">
-<span class="sig-name descname"><span class="pre">print_hirshfeld</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L710-L713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_hirshfeld" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_hirshfeld</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L710-L713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_hirshfeld" title="Link to this definition"></a></dt>
 <dd><p>Activate or deactivate printing of Hirshfeld charges.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_ldos">
-<span class="sig-name descname"><span class="pre">print_ldos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L648-L660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_ldos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_ldos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L648-L660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_ldos" title="Link to this definition"></a></dt>
 <dd><p>Activate the printing of LDOS files, printing one for each atom kind by default.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3600,13 +3602,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_mo">
-<span class="sig-name descname"><span class="pre">print_mo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L674-L676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_mo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L674-L676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mo" title="Link to this definition"></a></dt>
 <dd><p>Print molecular orbitals when running non-OT diagonalization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_mo_cubes">
-<span class="sig-name descname"><span class="pre">print_mo_cubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L662-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mo_cubes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_mo_cubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L662-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mo_cubes" title="Link to this definition"></a></dt>
 <dd><p>Activate printing of molecular orbitals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3621,13 +3623,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_mulliken">
-<span class="sig-name descname"><span class="pre">print_mulliken</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L715-L718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_mulliken</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L715-L718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mulliken" title="Link to this definition"></a></dt>
 <dd><p>Activate or deactivate printing of Mulliken charges.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_pdos">
-<span class="sig-name descname"><span class="pre">print_pdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L636-L646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_pdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L636-L646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_pdos" title="Link to this definition"></a></dt>
 <dd><p>Activate creation of the PDOS file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3640,7 +3642,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_v_hartree">
-<span class="sig-name descname"><span class="pre">print_v_hartree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stride</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L678-L685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_v_hartree" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_v_hartree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stride</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L678-L685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_v_hartree" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Controls the printing of a cube file with eletrostatic potential generated by the</dt><dd><p>total density (electrons+ions). It is valid only for QS with GPW formalism.</p>
 </dd>
@@ -3650,25 +3652,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.set_charge">
-<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L720-L722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.set_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L720-L722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.set_charge" title="Link to this definition"></a></dt>
 <dd><p>Set the overall charge of the simulation cell.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1360-L1371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1360-L1371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.validate" title="Link to this definition"></a></dt>
 <dd><p>Implements a few checks for a valid input set.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.write_basis_set_file">
-<span class="sig-name descname"><span class="pre">write_basis_set_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BASIS'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L612-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.write_basis_set_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_basis_set_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BASIS'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L612-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.write_basis_set_file" title="Link to this definition"></a></dt>
 <dd><p>Write the basis sets to a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.write_potential_file">
-<span class="sig-name descname"><span class="pre">write_potential_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potentials</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POTENTIAL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L616-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.write_potential_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_potential_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potentials</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POTENTIAL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L616-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.write_potential_file" title="Link to this definition"></a></dt>
 <dd><p>Write the potentials to a file.</p>
 </dd></dl>
 
@@ -3676,7 +3678,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.HybridCellOptSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridCellOptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1413-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridCellOptSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridCellOptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1413-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridCellOptSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for hybrid cell optimization relaxation.</p>
 <dl class="field-list simple">
@@ -3753,7 +3755,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.HybridRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1405-L1410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1405-L1410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for hybrid geometry relaxation.</p>
 <dl class="field-list simple">
@@ -3830,7 +3832,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.HybridStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1397-L1402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1397-L1402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for static calculations.</p>
 <dl class="field-list simple">
@@ -3907,7 +3909,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.RelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1381-L1386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.RelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1381-L1386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.RelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for geometry relaxation.</p>
 <dl class="field-list simple">
@@ -3984,7 +3986,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.StaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/sets.py#L1374-L1378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.StaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/sets.py#L1374-L1378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.StaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for static calculations.</p>
 <dl class="field-list simple">
@@ -4065,19 +4067,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Utility functions for assisting with CP2K IO.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.chunk">
-<span class="sig-name descname"><span class="pre">chunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/utils.py#L101-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.chunk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/utils.py#L101-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.chunk" title="Link to this definition"></a></dt>
 <dd><p>Chunk the string from a CP2K basis or potential file.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.get_truncated_coulomb_cutoff">
-<span class="sig-name descname"><span class="pre">get_truncated_coulomb_cutoff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inp_struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/utils.py#L179-L187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.get_truncated_coulomb_cutoff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_truncated_coulomb_cutoff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inp_struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/utils.py#L179-L187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.get_truncated_coulomb_cutoff" title="Link to this definition"></a></dt>
 <dd><p>Get the truncated Coulomb cutoff for a given structure.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.get_unique_site_indices">
-<span class="sig-name descname"><span class="pre">get_unique_site_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/utils.py#L125-L176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.get_unique_site_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_unique_site_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/utils.py#L125-L176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.get_unique_site_indices" title="Link to this definition"></a></dt>
 <dd><p>Get unique site indices for a structure according to site properties. Whatever site-property
 has the most unique values is used for indexing.</p>
 <p>For example, if you have magnetic CoO with half Co atoms having a positive moment, and the
@@ -4091,7 +4093,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.natural_keys">
-<span class="sig-name descname"><span class="pre">natural_keys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/utils.py#L112-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.natural_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">natural_keys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/utils.py#L112-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.natural_keys" title="Link to this definition"></a></dt>
 <dd><p>Sort text by numbers coming after an underscore with natural number
 convention,
 Ex: [file_1, file_12, file_2] becomes [file_1, file_2, file_12].</p>
@@ -4099,7 +4101,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.postprocessor">
-<span class="sig-name descname"><span class="pre">postprocessor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/utils.py#L16-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.postprocessor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">postprocessor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/utils.py#L16-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.postprocessor" title="Link to this definition"></a></dt>
 <dd><p>Helper function to post process the results of the pattern matching functions in Cp2kOutput
 and turn them to Python types.</p>
 <dl class="field-list simple">
@@ -4120,7 +4122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.preprocessor">
-<span class="sig-name descname"><span class="pre">preprocessor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cp2k/utils.py#L53-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.preprocessor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">preprocessor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cp2k/utils.py#L53-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.preprocessor" title="Link to this definition"></a></dt>
 <dd><p>CP2K contains internal preprocessor flags that are evaluated before execution. This helper
 function recognizes those preprocessor flags and replaces them with an equivalent CP2K input
 (this way everything is contained neatly in the CP2K input structure, even if the user preferred
diff --git a/docs/pymatgen.io.exciting.html b/docs/pymatgen.io.exciting.html
index 67594b37523..5c3938b24b8 100644
--- a/docs/pymatgen.io.exciting.html
+++ b/docs/pymatgen.io.exciting.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
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-  <title>pymatgen.io.exciting package &mdash; pymatgen 2024.10.3 documentation</title>
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+  <title>pymatgen.io.exciting package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
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@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -105,13 +107,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for reading/manipulating/writing exciting input files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcitingInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lockxyz</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/exciting/inputs.py#L32-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcitingInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lockxyz</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/exciting/inputs.py#L32-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing the data stored in the structure part of the
 exciting input.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.structure" title="Link to this definition"></a></dt>
 <dd><p>Associated Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -122,7 +124,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.title">
-<span class="sig-name descname"><span class="pre">title</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.title" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">title</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.title" title="Link to this definition"></a></dt>
 <dd><p>Optional title string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -133,7 +135,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.lockxyz">
-<span class="sig-name descname"><span class="pre">lockxyz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.lockxyz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lockxyz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.lockxyz" title="Link to this definition"></a></dt>
 <dd><p>Lockxyz attribute for each site if available. A Nx3 array of booleans.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -155,12 +157,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang">
-<span class="sig-name descname"><span class="pre">bohr2ang</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.5291692998219677</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bohr2ang</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.5291692998219677</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/exciting/inputs.py#L166-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/exciting/inputs.py#L166-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_file" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>filename</strong> – Filename.</p>
@@ -173,19 +175,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/exciting/inputs.py#L73-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/exciting/inputs.py#L73-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads the exciting input from a string.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lockxyz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lockxyz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Selective dynamics site properties.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.write_etree">
-<span class="sig-name descname"><span class="pre">write_etree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/exciting/inputs.py#L179-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_etree" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_etree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/exciting/inputs.py#L179-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_etree" title="Link to this definition"></a></dt>
 <dd><p>Write the exciting input parameters to an XML object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -212,7 +214,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/exciting/inputs.py#L340-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/exciting/inputs.py#L340-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write exciting input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -238,7 +240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.write_string">
-<span class="sig-name descname"><span class="pre">write_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/exciting/inputs.py#L298-L338"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/exciting/inputs.py#L298-L338"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_string" title="Link to this definition"></a></dt>
 <dd><p>Write exciting input.xml as a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.feff.html b/docs/pymatgen.io.feff.html
index 369d4f22ebe..2df7f586a2b 100644
--- a/docs/pymatgen.io.feff.html
+++ b/docs/pymatgen.io.feff.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.feff package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.feff package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.feff.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -207,7 +209,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>XANES and EXAFS input files, are available, for non-spin case at this time.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L375-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L375-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Atomic cluster centered around the absorbing atom.</p>
 <dl class="field-list simple">
@@ -221,7 +223,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.atoms_string_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L420-L450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.atoms_string_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L420-L450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.atoms_string_from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads atomic shells from file such as feff.inp or ATOMS file
 The lines are arranged as follows:</p>
 <p>x y z   ipot    Atom Symbol   Distance   Number</p>
@@ -239,13 +241,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.cluster">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cluster</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cluster</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster" title="Link to this definition"></a></dt>
 <dd><p>The atomic cluster as a Molecule object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.cluster_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cluster_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L452-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cluster_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L452-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster_from_file" title="Link to this definition"></a></dt>
 <dd><p>Parse the feff input file and return the atomic cluster as a Molecule
 object.</p>
 <dl class="field-list simple">
@@ -267,7 +269,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.get_lines">
-<span class="sig-name descname"><span class="pre">get_lines</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L474-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.get_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lines</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L474-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.get_lines" title="Link to this definition"></a></dt>
 <dd><p>Get a list of string representations of the atomic configuration
 information(x, y, z, ipot, atom_symbol, distance, id).</p>
 <dl class="field-list simple">
@@ -282,7 +284,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ATOMS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L524-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ATOMS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L524-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Atoms list to file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -295,7 +297,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.FeffParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FeffParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L980-L983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.FeffParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FeffParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L980-L983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.FeffParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>Exception class for Structure.
 Raised when the structure has problems, e.g. atoms that are too close.</p>
@@ -303,7 +305,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_analyzer_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L146-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_analyzer_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L146-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Create Header for the FEFF input file.</p>
 <p>Has the following format:</p>
@@ -340,13 +342,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.formula" title="Link to this definition"></a></dt>
 <dd><p>Formula of structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.from_cif_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L203-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_cif_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L203-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_cif_file" title="Link to this definition"></a></dt>
 <dd><p>Create Header object from cif_file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -365,13 +367,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L231-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L231-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_file" title="Link to this definition"></a></dt>
 <dd><p>Get Header object from file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L281-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L281-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads Header string and returns Header object if header was
 generated by pymatgen.
 Note: Checks to see if generated by pymatgen, if not it is impossible</p>
@@ -391,7 +393,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.header_string_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L237-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.header_string_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L237-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.header_string_from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads Header string from either a HEADER file or feff.inp file
 Will also read a header from a non-pymatgen generated feff.inp file.</p>
 <dl class="field-list simple">
@@ -406,13 +408,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.structure_symmetry">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_symmetry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.structure_symmetry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_symmetry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.structure_symmetry" title="Link to this definition"></a></dt>
 <dd><p>The space group symbol and space number of the structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HEADER'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L365-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HEADER'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L365-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Header to file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -425,7 +427,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Paths">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">paths</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">degeneracies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L938-L977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">paths</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">degeneracies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L938-L977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Set FEFF scattering paths(‘paths.dat’ file used by the ‘genfmt’ module).</p>
 <dl class="field-list simple">
@@ -441,7 +443,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Paths.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'paths.dat'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L974-L977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'paths.dat'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L974-L977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write paths.dat.</p>
 </dd></dl>
 
@@ -449,7 +451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L796-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L796-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>FEFF atomic potential.</p>
 <dl class="field-list simple">
@@ -462,7 +464,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential.pot_dict_from_str">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_dict_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pot_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L860-L891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_dict_from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_dict_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pot_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L860-L891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_dict_from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates atomic symbol/potential number dictionary
 forward and reverse.</p>
 <dl class="field-list simple">
@@ -477,7 +479,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential.pot_string_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L814-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_string_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L814-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_string_from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads Potential parameters from a feff.inp or FEFFPOT file.
 The lines are arranged as follows:</p>
 <blockquote>
@@ -495,7 +497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POTENTIALS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L928-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POTENTIALS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L928-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write to file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -508,7 +510,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L534-L793"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L534-L793"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
 <p>FEFF control parameters.</p>
 <dl class="field-list simple">
@@ -518,7 +520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L563-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L563-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dict representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -529,7 +531,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L755-L781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L755-L781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.diff" title="Link to this definition"></a></dt>
 <dd><p>Diff function. Compares two PARAMETER files and indicates which
 parameters are the same and which are not. Useful for checking whether
 two runs were done using the same parameters.</p>
@@ -553,7 +555,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L575-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L575-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Creates Tags object from a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -567,7 +569,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L657-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L657-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates a Tags dictionary from a PARAMETER or feff.inp file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -581,7 +583,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L588-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L588-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string representation of the Tags. The reason why this
 method is different from the __str__ method is to provide options
 for pretty printing.</p>
@@ -604,7 +606,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.proc_val">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L708-L753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.proc_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L708-L753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.proc_val" title="Link to this definition"></a></dt>
 <dd><p>Static helper method to convert Feff parameters to proper types, e.g.
 integers, floats, lists, etc.</p>
 <dl class="field-list simple">
@@ -619,7 +621,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PARAMETERS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L648-L655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PARAMETERS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L648-L655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Tags to a Feff parameter tag file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -632,7 +634,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index">
-<span class="sig-name descname"><span class="pre">get_absorbing_atom_symbol_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L1006-L1020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_absorbing_atom_symbol_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L1006-L1020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index" title="Link to this definition"></a></dt>
 <dd><p>Get the absorbing atom symbol and site index in the given structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -652,7 +654,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.get_atom_map">
-<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/inputs.py#L986-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_atom_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/inputs.py#L986-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_atom_map" title="Link to this definition"></a></dt>
 <dd><p>Get a dict that maps each atomic symbol to a unique integer starting from 1.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -677,7 +679,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Currently supports the xmu.dat, ldos.dat output files are for non-spin case.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/outputs.py#L381-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/outputs.py#L381-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parse eels.dat file.</p>
 <dl class="field-list simple">
@@ -687,31 +689,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/outputs.py#L424-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/outputs.py#L424-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get dict representations of Xmu object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.atomic_background">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_background</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.atomic_background" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_background</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.atomic_background" title="Link to this definition"></a></dt>
 <dd><p>The atomic background of EELS.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.energies">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.energies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.energies" title="Link to this definition"></a></dt>
 <dd><p>The energies in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.fine_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fine_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.fine_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fine_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.fine_structure" title="Link to this definition"></a></dt>
 <dd><p>The fine structure of EELS.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eels_dat_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eels.dat'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/outputs.py#L411-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eels_dat_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eels.dat'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/outputs.py#L411-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.from_file" title="Link to this definition"></a></dt>
 <dd><p>Parse eels spectrum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -725,7 +727,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.total_spectrum">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_spectrum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.total_spectrum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_spectrum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.total_spectrum" title="Link to this definition"></a></dt>
 <dd><p>The total eels spectrum.</p>
 </dd></dl>
 
@@ -733,7 +735,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">complete_dos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_transfer</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/outputs.py#L35-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">complete_dos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_transfer</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/outputs.py#L35-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parser for ldos files ldos01, ldos02, …</p>
 <dl class="field-list simple">
@@ -747,7 +749,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos.charge_transfer_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge_transfer_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/outputs.py#L151-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge_transfer_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/outputs.py#L151-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_from_file" title="Link to this definition"></a></dt>
 <dd><p>Get charge transfer from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -766,13 +768,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos.charge_transfer_to_str">
-<span class="sig-name descname"><span class="pre">charge_transfer_to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/outputs.py#L226-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge_transfer_to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/outputs.py#L226-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_to_str" title="Link to this definition"></a></dt>
 <dd><p>Get charge transfer as string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ldos'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/outputs.py#L48-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ldos'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/outputs.py#L48-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates LDos object from raw Feff ldos files by
 by assuming they are numbered consecutively, i.e. ldos01.dat
 ldos02.dat…</p>
@@ -790,7 +792,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xmu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/outputs.py#L256-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xmu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/outputs.py#L256-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parser for data in ‘xmu.dat’ file.
 The file ‘xmu.dat’ contains XANES, EXAFS or NRIXS data depending on the
@@ -823,43 +825,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/outputs.py#L374-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/outputs.py#L374-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get dict representations of Xmu object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.calc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.calc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.calc" title="Link to this definition"></a></dt>
 <dd><p>Type of Feff calculation, XANES or EXAFS.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.chi">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.chi" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.chi" title="Link to this definition"></a></dt>
 <dd><p>The normalized fine structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.e_fermi">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_fermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.e_fermi" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_fermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.e_fermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi level in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.edge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.edge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.edge" title="Link to this definition"></a></dt>
 <dd><p>Excitation edge.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.energies">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.energies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.energies" title="Link to this definition"></a></dt>
 <dd><p>The absolute energies in eV.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xmu_dat_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xmu.dat'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/outputs.py#L291-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xmu_dat_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xmu.dat'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/outputs.py#L291-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.from_file" title="Link to this definition"></a></dt>
 <dd><p>Get Xmu from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -876,37 +878,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.material_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">material_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.material_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">material_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.material_formula" title="Link to this definition"></a></dt>
 <dd><p>Chemical formula of material from feff.inp file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.mu">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.mu" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.mu" title="Link to this definition"></a></dt>
 <dd><p>The total absorption cross-section.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.mu0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.mu0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.mu0" title="Link to this definition"></a></dt>
 <dd><p>The embedded atomic background absorption.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.relative_energies">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">relative_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.relative_energies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">relative_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.relative_energies" title="Link to this definition"></a></dt>
 <dd><p>Energy with respect to the Fermi level E - E_f.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.source">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">source</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.source" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">source</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.source" title="Link to this definition"></a></dt>
 <dd><p>Source identification from Header file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.wavenumber">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">wavenumber</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.wavenumber" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">wavenumber</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.wavenumber" title="Link to this definition"></a></dt>
 <dd><p>Get the wave number in units of AA^-1. k=sqrt(E - E_f) where E is
 the energy and E_f is the Fermi level computed from electron gas theory
 at the average interstitial charge density.</p>
@@ -924,7 +926,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 runs.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractFeffInputSet</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L47-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractFeffInputSet</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L47-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract base class representing a set of Feff input parameters.
 The idea is that using a FeffInputSet, a complete set of input files
@@ -932,13 +934,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 can be generated in an automated fashion for any structure.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.all_input">
-<span class="sig-name descname"><span class="pre">all_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L79-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.all_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L79-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.all_input" title="Link to this definition"></a></dt>
 <dd><p>Get all input files as a dict of {filename: feffio object}.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.atoms">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.atoms" title="Link to this definition"></a></dt>
 <dd><p>Get Atoms string from a structure that goes in feff.inp file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -949,25 +951,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.header">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L55-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L55-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.header" title="Link to this definition"></a></dt>
 <dd><p>Get header to be used in feff.inp file from a pymatgen structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.potential">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.potential" title="Link to this definition"></a></dt>
 <dd><p>Get POTENTIAL section used in feff.inp from a structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.tags">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tags</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.tags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tags</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.tags" title="Link to this definition"></a></dt>
 <dd><p>Get standard calculation parameters.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L88-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L88-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.write_input" title="Link to this definition"></a></dt>
 <dd><p>Write a FEFF input set to a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -984,7 +986,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FEFFDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'EXAFS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_analyzer_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L117-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FEFFDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'EXAFS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_analyzer_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L117-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet" title="pymatgen.io.feff.sets.AbstractFeffInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractFeffInputSet</span></code></a></p>
 <p>Standard implementation of FeffInputSet, which can be extended by specific
 implementations.</p>
@@ -1025,7 +1027,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.atoms" title="Link to this definition"></a></dt>
 <dd><p>absorber + the rest.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1036,14 +1038,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L289-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L289-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Read in a set of FEFF input files from a directory, which is
 useful when existing FEFF input needs some adjustment.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.header">
-<span class="sig-name descname"><span class="pre">header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L217-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.header" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L217-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.header" title="Link to this definition"></a></dt>
 <dd><p>Creates header string from structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1062,7 +1064,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.potential">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Potential" title="pymatgen.io.feff.inputs.Potential"><span class="pre">Potential</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Potential" title="pymatgen.io.feff.inputs.Potential"><span class="pre">Potential</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.potential" title="Link to this definition"></a></dt>
 <dd><p>FEFF potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1073,7 +1075,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.tags">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags" title="pymatgen.io.feff.inputs.Tags"><span class="pre">Tags</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.tags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags" title="pymatgen.io.feff.inputs.Tags"><span class="pre">Tags</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.tags" title="Link to this definition"></a></dt>
 <dd><p>FEFF job parameters.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1086,7 +1088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEELSDictSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEELSDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L440-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEELSDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L440-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a></p>
 <p>FeffDictSet for ELNES spectroscopy.</p>
 <dl class="field-list simple">
@@ -1115,7 +1117,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPELNESSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPELNESSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L511-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPELNESSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L511-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="pymatgen.io.feff.sets.MPEELSDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPEELSDictSet</span></code></a></p>
 <p>FeffDictSet for ELNES spectroscopy.</p>
 <dl class="field-list simple">
@@ -1141,14 +1143,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPELNESSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'ELNES':</span> <span class="pre">{'ANGLES':</span> <span class="pre">'1</span> <span class="pre">1',</span> <span class="pre">'BEAM_DIRECTION':</span> <span class="pre">'0</span> <span class="pre">1</span> <span class="pre">0',</span> <span class="pre">'BEAM_ENERGY':</span> <span class="pre">'100</span> <span class="pre">0</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'ENERGY':</span> <span class="pre">'4</span> <span class="pre">0.04</span> <span class="pre">0.1',</span> <span class="pre">'MESH':</span> <span class="pre">'50</span> <span class="pre">1',</span> <span class="pre">'POSITION':</span> <span class="pre">'0.0</span> <span class="pre">0.0'},</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'FMS':</span> <span class="pre">'7.5</span> <span class="pre">0',</span> <span class="pre">'LDOS':</span> <span class="pre">'-20.0</span> <span class="pre">20.0</span> <span class="pre">0.1',</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'6.0</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">0.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'ELNES':</span> <span class="pre">{'ANGLES':</span> <span class="pre">'1</span> <span class="pre">1',</span> <span class="pre">'BEAM_DIRECTION':</span> <span class="pre">'0</span> <span class="pre">1</span> <span class="pre">0',</span> <span class="pre">'BEAM_ENERGY':</span> <span class="pre">'100</span> <span class="pre">0</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'ENERGY':</span> <span class="pre">'4</span> <span class="pre">0.04</span> <span class="pre">0.1',</span> <span class="pre">'MESH':</span> <span class="pre">'50</span> <span class="pre">1',</span> <span class="pre">'POSITION':</span> <span class="pre">'0.0</span> <span class="pre">0.0'},</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'FMS':</span> <span class="pre">'7.5</span> <span class="pre">0',</span> <span class="pre">'LDOS':</span> <span class="pre">'-20.0</span> <span class="pre">20.0</span> <span class="pre">0.1',</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'6.0</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">0.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXAFSSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEXAFSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L401-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEXAFSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L401-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a></p>
 <p>FeffDictSet for EXAFS spectroscopy.</p>
 <dl class="field-list simple">
@@ -1167,14 +1169,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXAFSSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXAFS':</span> <span class="pre">20,</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'RPATH':</span> <span class="pre">10,</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'4.5</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXAFS':</span> <span class="pre">20,</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'RPATH':</span> <span class="pre">10,</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'4.5</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXELFSSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEXELFSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L567-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEXELFSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L567-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="pymatgen.io.feff.sets.MPEELSDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPEELSDictSet</span></code></a></p>
 <p>FeffDictSet for EXELFS spectroscopy.</p>
 <dl class="field-list simple">
@@ -1200,14 +1202,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXELFSSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'EXELFS':</span> <span class="pre">{'ANGLES':</span> <span class="pre">'1</span> <span class="pre">1',</span> <span class="pre">'BEAM_DIRECTION':</span> <span class="pre">'0</span> <span class="pre">1</span> <span class="pre">0',</span> <span class="pre">'BEAM_ENERGY':</span> <span class="pre">'100</span> <span class="pre">0</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'ENERGY':</span> <span class="pre">20,</span> <span class="pre">'MESH':</span> <span class="pre">'50</span> <span class="pre">1',</span> <span class="pre">'POSITION':</span> <span class="pre">'0.0</span> <span class="pre">0.0'},</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'RPATH':</span> <span class="pre">10,</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'5.0</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">0.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'EXELFS':</span> <span class="pre">{'ANGLES':</span> <span class="pre">'1</span> <span class="pre">1',</span> <span class="pre">'BEAM_DIRECTION':</span> <span class="pre">'0</span> <span class="pre">1</span> <span class="pre">0',</span> <span class="pre">'BEAM_ENERGY':</span> <span class="pre">'100</span> <span class="pre">0</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'ENERGY':</span> <span class="pre">20,</span> <span class="pre">'MESH':</span> <span class="pre">'50</span> <span class="pre">1',</span> <span class="pre">'POSITION':</span> <span class="pre">'0.0</span> <span class="pre">0.0'},</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'RPATH':</span> <span class="pre">10,</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'5.0</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">0.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPXANESSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPXANESSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/feff/sets.py#L362-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPXANESSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/feff/sets.py#L362-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a></p>
 <p>FeffDictSet for XANES spectroscopy.</p>
 <dl class="field-list simple">
@@ -1226,7 +1228,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPXANESSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'FMS':</span> <span class="pre">'7.5</span> <span class="pre">0',</span> <span class="pre">'LDOS':</span> <span class="pre">'-30.</span> <span class="pre">15.</span> <span class="pre">.1',</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'4.5</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">.2</span> <span class="pre">1',</span> <span class="pre">'XANES':</span> <span class="pre">'3.7</span> <span class="pre">.04</span> <span class="pre">.1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'FMS':</span> <span class="pre">'7.5</span> <span class="pre">0',</span> <span class="pre">'LDOS':</span> <span class="pre">'-30.</span> <span class="pre">15.</span> <span class="pre">.1',</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'4.5</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">.2</span> <span class="pre">1',</span> <span class="pre">'XANES':</span> <span class="pre">'3.7</span> <span class="pre">.04</span> <span class="pre">.1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
diff --git a/docs/pymatgen.io.html b/docs/pymatgen.io.html
index d96e8a4361b..0b2d44e19fd 100644
--- a/docs/pymatgen.io.html
+++ b/docs/pymatgen.io.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io namespace &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io namespace &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
@@ -36,7 +38,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -177,6 +179,12 @@
 </ul>
 </li>
 <li><a class="reference internal" href="#module-pymatgen.io.common">pymatgen.io.common module</a><ul>
+<li><a class="reference internal" href="#pymatgen.io.common.PMGDir"><code class="docutils literal notranslate"><span class="pre">PMGDir</span></code></a><ul>
+<li><a class="reference internal" href="#pymatgen.io.common.PMGDir.FILE_MAPPINGS"><code class="docutils literal notranslate"><span class="pre">PMGDir.FILE_MAPPINGS</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.common.PMGDir.get_files_by_name"><code class="docutils literal notranslate"><span class="pre">PMGDir.get_files_by_name()</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.common.PMGDir.reset"><code class="docutils literal notranslate"><span class="pre">PMGDir.reset()</span></code></a></li>
+</ul>
+</li>
 <li><a class="reference internal" href="#pymatgen.io.common.VolumetricData"><code class="docutils literal notranslate"><span class="pre">VolumetricData</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.structure"><code class="docutils literal notranslate"><span class="pre">VolumetricData.structure</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.common.VolumetricData.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">VolumetricData.is_spin_polarized</span></code></a></li>
@@ -2838,12 +2846,6 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.UnconvergedVASPWarning"><code class="docutils literal notranslate"><span class="pre">UnconvergedVASPWarning</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir"><code class="docutils literal notranslate"><span class="pre">VaspDir</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir.FILE_MAPPINGS"><code class="docutils literal notranslate"><span class="pre">VaspDir.FILE_MAPPINGS</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir.get_files_by_name"><code class="docutils literal notranslate"><span class="pre">VaspDir.get_files_by_name()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir.reset"><code class="docutils literal notranslate"><span class="pre">VaspDir.reset()</span></code></a></li>
-</ul>
-</li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspParseError"><code class="docutils literal notranslate"><span class="pre">VaspParseError</span></code></a></li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun"><code class="docutils literal notranslate"><span class="pre">Vasprun</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.ionic_steps"><code class="docutils literal notranslate"><span class="pre">Vasprun.ionic_steps</span></code></a></li>
@@ -3287,7 +3289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>IO for ADF files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L520-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L520-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A basic ADF input file writer.</p>
 <p>Initialization method.</p>
@@ -3298,7 +3300,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inp_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L532-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inp_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L532-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write an ADF input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3314,14 +3316,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfInputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>The default error class for ADF.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfKey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L33-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfKey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L33-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The basic input unit for ADF. A key is a string of characters that does not
 contain a delimiter (blank, comma or equal sign). A key may have multiple
@@ -3343,7 +3345,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.add_option">
-<span class="sig-name descname"><span class="pre">add_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L191-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L191-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_option" title="Link to this definition"></a></dt>
 <dd><p>Add a new option to this key.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3359,7 +3361,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.add_subkey">
-<span class="sig-name descname"><span class="pre">add_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L164-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_subkey" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L164-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_subkey" title="Link to this definition"></a></dt>
 <dd><p>Add a new subkey to this key.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3372,18 +3374,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L245-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L245-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of self.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.block_keys">
-<span class="sig-name descname"><span class="pre">block_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('SCF',</span> <span class="pre">'GEOMETRY',</span> <span class="pre">'XC',</span> <span class="pre">'UNITS',</span> <span class="pre">'ATOMS',</span> <span class="pre">'CHARGE',</span> <span class="pre">'BASIS',</span> <span class="pre">'SYMMETRY',</span> <span class="pre">'RELATIVISTIC',</span> <span class="pre">'OCCUPATIONS',</span> <span class="pre">'SAVE',</span> <span class="pre">'A1FIT',</span> <span class="pre">'INTEGRATION',</span> <span class="pre">'UNRESTRICTED',</span> <span class="pre">'ZLMFIT',</span> <span class="pre">'TITLE',</span> <span class="pre">'EXACTDENSITY',</span> <span class="pre">'TOTALENERGY',</span> <span class="pre">'ANALYTICALFREQ')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.block_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">block_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('SCF',</span> <span class="pre">'GEOMETRY',</span> <span class="pre">'XC',</span> <span class="pre">'UNITS',</span> <span class="pre">'ATOMS',</span> <span class="pre">'CHARGE',</span> <span class="pre">'BASIS',</span> <span class="pre">'SYMMETRY',</span> <span class="pre">'RELATIVISTIC',</span> <span class="pre">'OCCUPATIONS',</span> <span class="pre">'SAVE',</span> <span class="pre">'A1FIT',</span> <span class="pre">'INTEGRATION',</span> <span class="pre">'UNRESTRICTED',</span> <span class="pre">'ZLMFIT',</span> <span class="pre">'TITLE',</span> <span class="pre">'EXACTDENSITY',</span> <span class="pre">'TOTALENERGY',</span> <span class="pre">'ANALYTICALFREQ')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.block_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L260-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L260-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct a MSONable AdfKey object from the JSON dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3400,7 +3402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L277-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L277-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_str" title="Link to this definition"></a></dt>
 <dd><p>Construct an AdfKey object from the string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3420,7 +3422,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.has_option">
-<span class="sig-name descname"><span class="pre">has_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L233-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L233-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_option" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>option</strong> (<em>str</em>) – The option.</p>
@@ -3436,7 +3438,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.has_subkey">
-<span class="sig-name descname"><span class="pre">has_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><span class="pre">AdfKey</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L148-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_subkey" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><span class="pre">AdfKey</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L148-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_subkey" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>subkey</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – A key name or AdfKey object.</p>
@@ -3452,19 +3454,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.is_block_key">
-<span class="sig-name descname"><span class="pre">is_block_key</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L103-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.is_block_key" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_block_key</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L103-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.is_block_key" title="Link to this definition"></a></dt>
 <dd><p>Return True if this key is a block key.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.key">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">key</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.key" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">key</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.key" title="Link to this definition"></a></dt>
 <dd><p>The name of this key. If this is a block key, the name will be converted to upper cases.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.remove_option">
-<span class="sig-name descname"><span class="pre">remove_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L210-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L210-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_option" title="Link to this definition"></a></dt>
 <dd><p>Remove an option.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3478,7 +3480,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.remove_subkey">
-<span class="sig-name descname"><span class="pre">remove_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L177-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_subkey" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L177-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_subkey" title="Link to this definition"></a></dt>
 <dd><p>Remove the given subkey, if existed, from this AdfKey.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3489,19 +3491,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.sub_keys">
-<span class="sig-name descname"><span class="pre">sub_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('AtomDepQuality',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.sub_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sub_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('AtomDepQuality',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.sub_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L561-L805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L561-L805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A basic ADF output file parser.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.is_failed">
-<span class="sig-name descname"><span class="pre">is_failed</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_failed" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_failed</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_failed" title="Link to this definition"></a></dt>
 <dd><p>Whether the ADF job is failed.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3512,7 +3514,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.is_internal_crash">
-<span class="sig-name descname"><span class="pre">is_internal_crash</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_internal_crash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_internal_crash</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_internal_crash" title="Link to this definition"></a></dt>
 <dd><p>Whether the job crashed.
 Please read ‘TAPE13’ of the ADF manual for more detail.</p>
 <dl class="field-list simple">
@@ -3524,7 +3526,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.error">
-<span class="sig-name descname"><span class="pre">error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.error" title="Link to this definition"></a></dt>
 <dd><p>The error description.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3535,7 +3537,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.run_type">
-<span class="sig-name descname"><span class="pre">run_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.run_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.run_type" title="Link to this definition"></a></dt>
 <dd><p>The RunType of this ADF job. Possible options are:
 ‘SinglePoint’, ‘GeometryOptimization’, ‘AnalyticalFreq’ and ‘NUmericalFreq’.</p>
 <dl class="field-list simple">
@@ -3547,7 +3549,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.final_energy">
-<span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_energy" title="Link to this definition"></a></dt>
 <dd><p>The final molecule energy (a.u).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3558,7 +3560,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.final_structure">
-<span class="sig-name descname"><span class="pre">final_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_structure" title="Link to this definition"></a></dt>
 <dd><p>The final structure of the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3569,7 +3571,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.energies" title="Link to this definition"></a></dt>
 <dd><p>The energy of each cycle.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3580,7 +3582,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.structures">
-<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.structures" title="Link to this definition"></a></dt>
 <dd><p>The structure of each cycle If geometry optimization is performed.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3591,7 +3593,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.frequencies">
-<span class="sig-name descname"><span class="pre">frequencies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.frequencies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frequencies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.frequencies" title="Link to this definition"></a></dt>
 <dd><p>The frequencies of the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3602,7 +3604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.normal_modes">
-<span class="sig-name descname"><span class="pre">normal_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.normal_modes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normal_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.normal_modes" title="Link to this definition"></a></dt>
 <dd><p>The normal modes of the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3613,7 +3615,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.freq_type">
-<span class="sig-name descname"><span class="pre">freq_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.freq_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">freq_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.freq_type" title="Link to this definition"></a></dt>
 <dd><p>Either ‘Analytical’ or ‘Numerical’.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3632,14 +3634,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L29-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L29-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>The default error class for errors raised by <code class="docutils literal notranslate"><span class="pre">AdfOutput</span></code>.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'energy'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ADF_RUN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geo_subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L362-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'energy'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ADF_RUN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geo_subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L362-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic task for ADF. All settings in this class are independent of molecules.</p>
 <p class="rubric">Notes</p>
@@ -3662,13 +3664,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L478-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L478-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of self.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L493-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L493-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct a MSONable AdfTask object from the JSON dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3682,37 +3684,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_basis_set">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L414-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_basis_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L414-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_basis_set" title="Link to this definition"></a></dt>
 <dd><p>Get Default basis set.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_geo">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_geo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L424-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_geo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_geo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L424-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_geo" title="Link to this definition"></a></dt>
 <dd><p>Get ADFKey using default geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_scf">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_scf</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L419-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_scf" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_scf</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L419-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_scf" title="Link to this definition"></a></dt>
 <dd><p>Get ADF using default SCF.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_units">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_units</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L434-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_units</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L434-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_units" title="Link to this definition"></a></dt>
 <dd><p>Get Default units.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_xc">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_xc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L429-L432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_xc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_xc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/adf.py#L429-L432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_xc" title="Link to this definition"></a></dt>
 <dd><p>Get ADFKey using default XC.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.operations">
-<span class="sig-name descname"><span class="pre">operations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'energy':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">single</span> <span class="pre">point</span> <span class="pre">energy.',</span> <span class="pre">'freq':</span> <span class="pre">'Same</span> <span class="pre">as</span> <span class="pre">frequencies.',</span> <span class="pre">'frequencies':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives</span> <span class="pre">and</span> <span class="pre">print</span> <span class="pre">out</span> <span class="pre">an</span> <span class="pre">analysis</span> <span class="pre">of</span> <span class="pre">molecular</span> <span class="pre">vibrations.',</span> <span class="pre">'numerical_frequencies':</span> <span class="pre">'Compute</span> <span class="pre">molecular</span> <span class="pre">frequencies</span> <span class="pre">using</span> <span class="pre">numerical</span> <span class="pre">method.',</span> <span class="pre">'optimize':</span> <span class="pre">'Minimize</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">by</span> <span class="pre">varying</span> <span class="pre">the</span> <span class="pre">molecular</span> <span class="pre">structure.'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'energy':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">single</span> <span class="pre">point</span> <span class="pre">energy.',</span> <span class="pre">'freq':</span> <span class="pre">'Same</span> <span class="pre">as</span> <span class="pre">frequencies.',</span> <span class="pre">'frequencies':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives</span> <span class="pre">and</span> <span class="pre">print</span> <span class="pre">out</span> <span class="pre">an</span> <span class="pre">analysis</span> <span class="pre">of</span> <span class="pre">molecular</span> <span class="pre">vibrations.',</span> <span class="pre">'numerical_frequencies':</span> <span class="pre">'Compute</span> <span class="pre">molecular</span> <span class="pre">frequencies</span> <span class="pre">using</span> <span class="pre">numerical</span> <span class="pre">method.',</span> <span class="pre">'optimize':</span> <span class="pre">'Minimize</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">by</span> <span class="pre">varying</span> <span class="pre">the</span> <span class="pre">molecular</span> <span class="pre">structure.'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.operations" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -3724,12 +3726,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Atoms object and pymatgen Structure objects.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AseAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L83-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AseAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/ase.py#L83-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Adaptor serves as a bridge between ASE Atoms and pymatgen objects.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_atoms">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">msonable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.ase.MSONAtoms" title="pymatgen.io.ase.MSONAtoms"><span class="pre">MSONAtoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L86-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">msonable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.ase.MSONAtoms" title="pymatgen.io.ase.MSONAtoms"><span class="pre">MSONAtoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/ase.py#L86-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get ASE Atoms object from pymatgen structure or molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3750,7 +3752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_molecule">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Molecule]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Molecule'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L354-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Molecule]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Molecule'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/ase.py#L354-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get pymatgen molecule from ASE Atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3771,7 +3773,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_structure">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Structure]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L225-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Structure]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/ase.py#L225-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get pymatgen structure from ASE Atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3794,18 +3796,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MSONAtoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numbers</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">momenta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled_positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">celldisp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L52-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MSONAtoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numbers</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">momenta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled_positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">celldisp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/ase.py#L52-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Atoms</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A custom subclass of ASE Atoms that is MSONable, including <cite>.as_dict()</cite> and <cite>.from_dict()</cite> methods.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L55-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/ase.py#L55-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON serializable dict representation of an object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L69-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/ase.py#L69-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>d</strong> – Dict representation.</p>
@@ -3824,7 +3826,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for reading/writing mcsqs files following the rndstr.in format.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.atat.Mcsqs">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/atat.py#L17-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/atat.py#L17-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Handle input/output for the crystal definition format
 used by mcsqs and other ATAT codes.</p>
@@ -3835,7 +3837,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.atat.Mcsqs.structure_from_str">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/atat.py#L57-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs.structure_from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/atat.py#L57-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs.structure_from_str" title="Link to this definition"></a></dt>
 <dd><p>Parses a rndstr.in, lat.in or bestsqs.out file into pymatgen’s
 Structure format.</p>
 <dl class="field-list simple">
@@ -3850,7 +3852,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.atat.Mcsqs.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/atat.py#L30-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/atat.py#L30-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs.to_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>a structure in mcsqs rndstr.in format.</p>
@@ -3871,7 +3873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 installed. Please consult the openbabel docs <a class="reference external" href="https://openbabel.org">https://openbabel.org</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BabelMolAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">OBMol</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Molecule</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L43-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BabelMolAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">openbabel.OBMol</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">pybel.Molecule</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L43-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Adaptor serves as a bridge between OpenBabel’s Molecule and pymatgen’s
 Molecule.</p>
@@ -3883,13 +3885,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.add_hydrogen">
-<span class="sig-name descname"><span class="pre">add_hydrogen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L140-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.add_hydrogen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_hydrogen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L140-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.add_hydrogen" title="Link to this definition"></a></dt>
 <dd><p>Add hydrogens (make all hydrogen explicit).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.confab_conformers">
-<span class="sig-name descname"><span class="pre">confab_conformers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freeze_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rmsd_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conf_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L231-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.confab_conformers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">confab_conformers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freeze_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rmsd_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conf_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L231-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.confab_conformers" title="Link to this definition"></a></dt>
 <dd><p>Conformer generation based on Confab to generate all diverse low-energy
 conformers for molecules. This is different from rotor_conformer or
 gen3d_conformer as it aims to not simply to find a low energy
@@ -3920,7 +3922,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_all_molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L312-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_all_molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L312-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_file" title="Link to this definition"></a></dt>
 <dd><p>Uses OpenBabel to read a molecule from a file in all supported formats.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3940,7 +3942,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.from_molecule_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecule_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L335-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_molecule_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecule_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L335-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_molecule_graph" title="Link to this definition"></a></dt>
 <dd><p>Read a molecule from a pymatgen MoleculeGraph object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3954,7 +3956,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L348-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L348-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_str" title="Link to this definition"></a></dt>
 <dd><p>Uses OpenBabel to read a molecule from a string in all supported
 formats.</p>
 <dl class="field-list simple">
@@ -3972,7 +3974,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.gen3d_conformer">
-<span class="sig-name descname"><span class="pre">gen3d_conformer</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L208-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.gen3d_conformer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gen3d_conformer</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L208-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.gen3d_conformer" title="Link to this definition"></a></dt>
 <dd><p>A combined method to first generate 3D structures from 0D or 2D
 structures and then find the minimum energy conformer:</p>
 <ol class="arabic simple">
@@ -3994,7 +3996,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.localopt">
-<span class="sig-name descname"><span class="pre">localopt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L104-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.localopt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">localopt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L104-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.localopt" title="Link to this definition"></a></dt>
 <dd><p>A wrapper to pybel’s localopt method to optimize a Molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4009,7 +4011,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.make3d">
-<span class="sig-name descname"><span class="pre">make3d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L117-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.make3d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make3d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L117-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.make3d" title="Link to this definition"></a></dt>
 <dd><p>A wrapper to pybel’s make3D method generate a 3D structure from a
 2D or 0D structure.
 The 3D structure is made very quickly using a combination of rules
@@ -4033,25 +4035,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.openbabel_mol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">openbabel_mol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.openbabel_mol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">openbabel_mol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.openbabel_mol" title="Link to this definition"></a></dt>
 <dd><p>OpenBabel’s OBMol.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.pybel_mol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pybel_mol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.pybel_mol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pybel_mol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.pybel_mol" title="Link to this definition"></a></dt>
 <dd><p>Pybel’s Molecule object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.pymatgen_mol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pymatgen_mol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.pymatgen_mol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pymatgen_mol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.pymatgen_mol" title="Link to this definition"></a></dt>
 <dd><p>Pymatgen Molecule object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.remove_bond">
-<span class="sig-name descname"><span class="pre">remove_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idx2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L144-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.remove_bond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idx2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L144-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.remove_bond" title="Link to this definition"></a></dt>
 <dd><p>Remove a bond from an openbabel molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4065,7 +4067,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.rotor_conformer">
-<span class="sig-name descname"><span class="pre">rotor_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">rotor_args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WeightedRotorSearch'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L158-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.rotor_conformer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotor_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">rotor_args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WeightedRotorSearch'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L158-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.rotor_conformer" title="Link to this definition"></a></dt>
 <dd><p>Conformer search based on several Rotor Search algorithms of openbabel.
 If the input molecule is not 3D, make3d will be called (generate 3D
 structure, add hydrogen, a quick localopt). All hydrogen atoms need
@@ -4092,7 +4094,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L301-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/babel.py#L301-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.write_file" title="Link to this definition"></a></dt>
 <dd><p>Uses OpenBabel to output all supported formats.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4112,7 +4114,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for Cif input and output from Structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifBlock">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifBlock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L43-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifBlock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L43-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Object for storing CIF data. All data is stored in a single dictionary.
 Data inside loops are stored in lists in the data dictionary, and
@@ -4130,7 +4132,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifBlock.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L185-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L185-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read CifBlock from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4144,14 +4146,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifBlock.max_len">
-<span class="sig-name descname"><span class="pre">max_len</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">70</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock.max_len" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_len</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">70</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock.max_len" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orig_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L241-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orig_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L241-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read and parse CifBlocks from a .cif file or string.</p>
 <dl class="field-list simple">
@@ -4165,7 +4167,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L291-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L291-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read CifFile from a filename.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4179,7 +4181,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifFile.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L264-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L264-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read CifFile from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4195,7 +4197,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifParser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L306-L1490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifParser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L306-L1490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>CIF file parser. Attempt to fix CIFs that are out-of-spec, but will issue warnings
 if corrections applied. These are also stored in the CifParser’s warnings attribute.
@@ -4223,13 +4225,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L1399-L1406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L1399-L1406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.check">
-<span class="sig-name descname"><span class="pre">check</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L1413-L1490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.check" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L1413-L1490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.check" title="Link to this definition"></a></dt>
 <dd><p>Check whether a Structure created from CIF passes sanity checks.</p>
 <dl class="simple">
 <dt>Checks:</dt><dd><ul class="simple">
@@ -4269,7 +4271,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L405-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L405-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.from_str" title="Link to this definition"></a></dt>
 <dd><p>Create a CifParser from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4283,7 +4285,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_bibtex_string">
-<span class="sig-name descname"><span class="pre">get_bibtex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L1329-L1397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_bibtex_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bibtex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L1329-L1397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_bibtex_string" title="Link to this definition"></a></dt>
 <dd><p>Get BibTeX reference from CIF file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4297,7 +4299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_lattice">
-<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_strings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('a',</span> <span class="pre">'b',</span> <span class="pre">'c')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_strings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('alpha',</span> <span class="pre">'beta',</span> <span class="pre">'gamma')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L652-L691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_strings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('a',</span> <span class="pre">'b',</span> <span class="pre">'c')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_strings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('alpha',</span> <span class="pre">'beta',</span> <span class="pre">'gamma')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L652-L691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_lattice" title="Link to this definition"></a></dt>
 <dd><p>Generate the lattice from the provided lattice parameters.
 In the absence of all six lattice parameters, the crystal system
 and necessary parameters are parsed.</p>
@@ -4305,7 +4307,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_lattice_no_exception">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_lattice_no_exception</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_strings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('a',</span> <span class="pre">'b',</span> <span class="pre">'c')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_strings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('alpha',</span> <span class="pre">'beta',</span> <span class="pre">'gamma')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L693-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_lattice_no_exception" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_lattice_no_exception</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_strings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('a',</span> <span class="pre">'b',</span> <span class="pre">'c')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_strings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('alpha',</span> <span class="pre">'beta',</span> <span class="pre">'gamma')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L693-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_lattice_no_exception" title="Link to this definition"></a></dt>
 <dd><p>Convert a CifBlock to a pymatgen Lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4324,7 +4326,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_magsymops">
-<span class="sig-name descname"><span class="pre">get_magsymops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L827-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_magsymops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magsymops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L827-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_magsymops" title="Link to this definition"></a></dt>
 <dd><p>Equivalent to get_symops except for magnetic symmetry groups.
 Separate function since additional operation for time reversal symmetry
 (which changes magnetic moments on sites) needs to be returned.</p>
@@ -4332,7 +4334,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_structures">
-<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1310-L1327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1310-L1327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_structures" title="Link to this definition"></a></dt>
 <dd><p>Deprecated, use parse_structures instead. Only difference between
 these two methods is the default primitive=False in parse_structures.
 So parse_structures(primitive=True) is equivalent to the default
@@ -4341,7 +4343,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_symops">
-<span class="sig-name descname"><span class="pre">get_symops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L717-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_symops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L717-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_symops" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry operations, in order to generate symmetry
 equivalent positions. If no symops are present, the space
 group symbol is parsed, and symops are generated.</p>
@@ -4349,13 +4351,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.has_errors">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_errors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.has_errors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_errors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.has_errors" title="Link to this definition"></a></dt>
 <dd><p>Whether there are errors/warnings detected in CIF parsing.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.parse_structures">
-<span class="sig-name descname"><span class="pre">parse_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_occu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'warn'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L1243-L1308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.parse_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_occu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'warn'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L1243-L1308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.parse_structures" title="Link to this definition"></a></dt>
 <dd><p>Return list of structures in CIF file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4392,7 +4394,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifWriter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifWriter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L1511-L1745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifWriter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L1511-L1745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A wrapper around CifFile to write CIF files from pymatgen Structure.</p>
 <dl class="field-list simple">
@@ -4418,13 +4420,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifWriter.cif_file">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cif_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cif.CifFile" title="pymatgen.io.cif.CifFile"><span class="pre">CifFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter.cif_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cif_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cif.CifFile" title="pymatgen.io.cif.CifFile"><span class="pre">CifFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter.cif_file" title="Link to this definition"></a></dt>
 <dd><p>CifFile associated with the CifWriter.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifWriter.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'w'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'a'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'wt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'at'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'w'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L1738-L1745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'w'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'a'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'wt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'at'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'w'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L1738-L1745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the CIF file.</p>
 </dd></dl>
 
@@ -4432,7 +4434,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cif.str2float">
-<span class="sig-name descname"><span class="pre">str2float</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cif.py#L1493-L1508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.str2float" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">str2float</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cif.py#L1493-L1508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.str2float" title="Link to this definition"></a></dt>
 <dd><p>Remove uncertainty brackets from strings and return the float.</p>
 </dd></dl>
 
@@ -4440,15 +4442,62 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <section id="module-pymatgen.io.common">
 <span id="pymatgen-io-common-module"></span><h2>pymatgen.io.common module<a class="headerlink" href="#module-pymatgen.io.common" title="Link to this heading"></a></h2>
 <p>Module for defining common data used and produced by atomistic simulation packages.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="pymatgen.io.common.PMGDir">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PMGDir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L422-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.PMGDir" title="Link to this definition"></a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code></p>
+<p>User-friendly class to access all files in a directory as pymatgen objects in a dict. For now, only VASP files are
+implemented but there is no reason why this cannot be extended to other types of files.
+Note that the files are lazily parsed to minimize initialization costs since not all files will be needed by all
+users.</p>
+<p>Example:</p>
+<p><code class="docutils literal notranslate"><span class="pre">`</span>
+<span class="pre">d</span> <span class="pre">=</span> <span class="pre">PMGDir(&quot;.&quot;)</span>
+<span class="pre">print(d[&quot;INCAR&quot;][&quot;NELM&quot;])</span>
+<span class="pre">print(d[&quot;vasprun.xml&quot;].parameters)</span>
+<span class="pre">`</span></code></p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><p><strong>dirname</strong> – The directory containing the VASP calculation as a string or Path.</p>
+</dd>
+</dl>
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.common.PMGDir.FILE_MAPPINGS">
+<span class="sig-name descname"><span class="pre">FILE_MAPPINGS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CHGCAR':</span> <span class="pre">'pymatgen.io.vasp.Chgcar',</span> <span class="pre">'CONTCAR':</span> <span class="pre">'pymatgen.io.vasp.Poscar',</span> <span class="pre">'DYNMAT':</span> <span class="pre">'pymatgen.io.vasp.Dynmat',</span> <span class="pre">'EIGENVAL':</span> <span class="pre">'pymatgen.io.vasp.Eigenval',</span> <span class="pre">'ELFCAR':</span> <span class="pre">'pymatgen.io.vasp.Elfcar',</span> <span class="pre">'IBZKPT':</span> <span class="pre">'pymatgen.io.vasp.Kpoints',</span> <span class="pre">'INCAR':</span> <span class="pre">'pymatgen.io.vasp.Incar',</span> <span class="pre">'KPOINTS':</span> <span class="pre">'pymatgen.io.vasp.Kpoints',</span> <span class="pre">'LOCPOT':</span> <span class="pre">'pymatgen.io.vasp.Locpot',</span> <span class="pre">'OSZICAR':</span> <span class="pre">'pymatgen.io.vasp.Oszicar',</span> <span class="pre">'OUTCAR':</span> <span class="pre">'pymatgen.io.vasp.Outcar',</span> <span class="pre">'POSCAR':</span> <span class="pre">'pymatgen.io.vasp.Poscar',</span> <span class="pre">'POTCAR':</span> <span class="pre">'pymatgen.io.vasp.Potcar',</span> <span class="pre">'PROCAR':</span> <span class="pre">'pymatgen.io.vasp.Procar',</span> <span class="pre">'WAVECAR':</span> <span class="pre">'pymatgen.io.vasp.Wavecar',</span> <span class="pre">'WAVEDER':</span> <span class="pre">'pymatgen.io.vasp.Waveder',</span> <span class="pre">'WSWQ':</span> <span class="pre">'pymatgen.io.vasp.WSWQ',</span> <span class="pre">'XDATCAR':</span> <span class="pre">'pymatgen.io.vasp.Xdatcar',</span> <span class="pre">'vasprun':</span> <span class="pre">'pymatgen.io.vasp.Vasprun'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.PMGDir.FILE_MAPPINGS" title="Link to this definition"></a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.common.PMGDir.get_files_by_name">
+<span class="sig-name descname"><span class="pre">get_files_by_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L518-L525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.PMGDir.get_files_by_name" title="Link to this definition"></a></dt>
+<dd><p>Returns all files with a given name. E.g., if you want all the OUTCAR files, set name=”OUTCAR”.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><p>object from PMGDir[filename]}</p>
+</dd>
+<dt class="field-even">Return type<span class="colon">:</span></dt>
+<dd class="field-even"><p>{filename</p>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.common.PMGDir.reset">
+<span class="sig-name descname"><span class="pre">reset</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L472-L480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.PMGDir.reset" title="Link to this definition"></a></dt>
+<dd><p>Reset all loaded files and recheck the directory for files. Use this when the contents of the directory has
+changed.</p>
+</dd></dl>
+
+</dd></dl>
+
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L26-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L29-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Simple volumetric object. Used to read LOCPOT/CHGCAR files produced by
 vasp as well as cube files produced by other codes.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure associated with the Volumetric Data object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4459,7 +4508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>True if run is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4470,7 +4519,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.dim">
-<span class="sig-name descname"><span class="pre">dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.dim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.dim" title="Link to this definition"></a></dt>
 <dd><p>Tuple of dimensions of volumetric grid in each direction (nx, ny, nz).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4481,7 +4530,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.data" title="Link to this definition"></a></dt>
 <dd><p>Actual data as a dict of {string: np.array}. The string are “total”
 and “diff”, in accordance to the output format of Vasp LOCPOT and
 CHGCAR files where the total spin density is written first, followed
@@ -4495,7 +4544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.ngridpts">
-<span class="sig-name descname"><span class="pre">ngridpts</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.ngridpts" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ngridpts</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.ngridpts" title="Link to this definition"></a></dt>
 <dd><p>Total number of grid points in volumetric data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4522,13 +4571,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L115-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L118-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of VolumetricData object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.from_cube">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L361-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.from_cube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L364-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.from_cube" title="Link to this definition"></a></dt>
 <dd><p>Initialize the cube object and store the data as data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4539,7 +4588,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.from_hdf5">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_hdf5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L308-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.from_hdf5" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_hdf5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L311-L330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.from_hdf5" title="Link to this definition"></a></dt>
 <dd><p>Reads VolumetricData from HDF5 file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4553,7 +4602,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.get_average_along_axis">
-<span class="sig-name descname"><span class="pre">get_average_along_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L252-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_average_along_axis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_average_along_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L255-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_average_along_axis" title="Link to this definition"></a></dt>
 <dd><p>Get the averaged total of the volumetric data a certain axis direction.
 For example, useful for visualizing Hartree Potentials from a LOCPOT
 file.</p>
@@ -4569,7 +4618,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.get_axis_grid">
-<span class="sig-name descname"><span class="pre">get_axis_grid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L98-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_axis_grid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_axis_grid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L101-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_axis_grid" title="Link to this definition"></a></dt>
 <dd><p>Get the grid for a particular axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4580,7 +4629,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.get_integrated_diff">
-<span class="sig-name descname"><span class="pre">get_integrated_diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L201-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_integrated_diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_integrated_diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L204-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_integrated_diff" title="Link to this definition"></a></dt>
 <dd><p>Get integrated difference of atom index ind up to radius. This can be
 an extremely computationally intensive process, depending on how many
 grid points are in the VolumetricData.</p>
@@ -4605,7 +4654,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.linear_add">
-<span class="sig-name descname"><span class="pre">linear_add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L124-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.linear_add" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">linear_add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L127-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.linear_add" title="Link to this definition"></a></dt>
 <dd><p>Method to do a linear sum of volumetric objects. Used by + and -
 operators as well. Returns a VolumetricData object containing the
 linear sum.</p>
@@ -4624,7 +4673,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.linear_slice">
-<span class="sig-name descname"><span class="pre">linear_slice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L174-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.linear_slice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">linear_slice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L177-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.linear_slice" title="Link to this definition"></a></dt>
 <dd><p>Get a linear slice of the volumetric data with n data points from
 point p1 to point p2, in the form of a list.</p>
 <dl class="field-list simple">
@@ -4644,13 +4693,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.scale">
-<span class="sig-name descname"><span class="pre">scale</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L152-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.scale" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scale</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L155-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.scale" title="Link to this definition"></a></dt>
 <dd><p>Scale the data in place by a factor.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.spin_data">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.spin_data" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.spin_data" title="Link to this definition"></a></dt>
 <dd><p>data}.
 Essentially, this provides the actual Spin.up and Spin.down data
 instead of the total and diff. Note that by definition, a
@@ -4664,7 +4713,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.to_cube">
-<span class="sig-name descname"><span class="pre">to_cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L329-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.to_cube" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L332-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.to_cube" title="Link to this definition"></a></dt>
 <dd><p>Write the total volumetric data to a cube file format, which consists of two comment lines,
 a header section defining the structure IN BOHR, and the data.</p>
 <dl class="field-list simple">
@@ -4679,7 +4728,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.to_hdf5">
-<span class="sig-name descname"><span class="pre">to_hdf5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L273-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.to_hdf5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_hdf5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L276-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.to_hdf5" title="Link to this definition"></a></dt>
 <dd><p>Write the VolumetricData to a HDF5 format, which is a highly optimized
 format for reading storing large data. The mapping of the VolumetricData
 to this file format is as follows:</p>
@@ -4703,7 +4752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.value_at">
-<span class="sig-name descname"><span class="pre">value_at</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">z</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/common.py#L157-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.value_at" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">value_at</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">z</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/common.py#L160-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.value_at" title="Link to this definition"></a></dt>
 <dd><p>Get a data value from self.data at a given point (x, y, z) in terms
 of fractional lattice parameters. Will be interpolated using a
 RegularGridInterpolator on self.data if (x, y, z) is not in the original
@@ -4753,7 +4802,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ol>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputFile</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L51-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputFile</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L51-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Abstract base class to represent a single input file. Note that use of this class
 is optional; it is possible create an InputSet that does not rely on underlying
@@ -4764,7 +4813,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 to __init__ as attributes.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L94-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L94-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates an InputFile object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4778,7 +4827,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.from_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L80-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L80-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Create an InputFile object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4792,13 +4841,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.get_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L67-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.get_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L67-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string representation of an entire input file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L71-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L71-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4811,14 +4860,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L255-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L255-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>InputGenerator classes serve as generators for Input objects. They contain
 settings or sets of instructions for how to create Input from a set of
 coordinates or a previous calculation directory.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputGenerator.get_input_set">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L262-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator.get_input_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L262-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate an InputSet object. Typically the first argument to this method
 will be a Structure or other form of atomic coordinates.</p>
 </dd></dl>
@@ -4827,7 +4876,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L109-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L109-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableMapping</span></code></p>
 <p>Abstract base class for all InputSet classes. InputSet are dict-like
 containers for all calculation input data.</p>
@@ -4854,7 +4903,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L235-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L235-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Construct an InputSet from a directory of one or more files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4865,7 +4914,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L245-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L245-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.validate" title="Link to this definition"></a></dt>
 <dd><p>A place to implement basic checks to verify the validity of an
 input set. Can be as simple or as complex as desired.</p>
 <p>Will raise a NotImplementedError unless overloaded by the inheriting class.</p>
@@ -4873,7 +4922,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L188-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L188-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.write_input" title="Link to this definition"></a></dt>
 <dd><p>Write inputs to one or more files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4893,7 +4942,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.core.ParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/core.py#L270-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.ParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/core.py#L270-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.ParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">SyntaxError</span></code></p>
 <p>Indicate a problem was encountered during parsing due to unexpected formatting.</p>
 </dd></dl>
@@ -4904,7 +4953,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides input and output from the CSSR file format.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cssr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cssr.py#L26-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cssr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cssr.py#L26-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Basic object for working with Cssr file. Right now, only conversion from
 a Structure to a Cssr file is supported.</p>
@@ -4915,7 +4964,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cssr.py#L90-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cssr.py#L90-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads a CSSR file to a Cssr object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4929,7 +4978,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cssr.py#L63-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cssr.py#L63-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads a string representation to a Cssr object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4943,7 +4992,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/cssr.py#L54-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/cssr.py#L54-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write out a CSSR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4965,7 +5014,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ul>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.BSEOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSEOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L810-L866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BSEOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSEOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L810-L866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BSEOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A bse output file parser. The start…</p>
 <p>All energies are in eV.</p>
@@ -4978,7 +5027,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.BasisSetReader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisSetReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L202-L295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisSetReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L202-L295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A basis set reader.
 Basis set are stored in data as a dict:
@@ -4991,12 +5040,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.BasisSetReader.infos_on_basis_set">
-<span class="sig-name descname"><span class="pre">infos_on_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L285-L295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader.infos_on_basis_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">infos_on_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L285-L295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader.infos_on_basis_set" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.BasisSetReader.set_n_nlmo">
-<span class="sig-name descname"><span class="pre">set_n_nlmo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L270-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader.set_n_nlmo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_n_nlmo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L270-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader.set_n_nlmo" title="Link to this definition"></a></dt>
 <dd><p>The number of nlm orbitals for the basis set.</p>
 </dd></dl>
 
@@ -5004,7 +5053,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correlation_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exc_dft_option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohsex_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gw_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bse_tddft_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L298-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correlation_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exc_dft_option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohsex_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gw_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bse_tddft_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L298-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Input File for Fiesta called “cell.in” by default (mandatory in Fiesta for now).</p>
 <dl class="field-list simple">
@@ -5021,13 +5070,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L539-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L539-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.dump_bse_data_in_gw_run">
-<span class="sig-name descname"><span class="pre">dump_bse_data_in_gw_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">BSE_dump</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L393-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.dump_bse_data_in_gw_run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dump_bse_data_in_gw_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">BSE_dump</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L393-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.dump_bse_data_in_gw_run" title="Link to this definition"></a></dt>
 <dd><p>Set the “do_bse” variable to 1 or 0 in cell.in.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5038,7 +5087,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.dump_tddft_data_in_gw_run">
-<span class="sig-name descname"><span class="pre">dump_tddft_data_in_gw_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tddft_dump</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L401-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.dump_tddft_data_in_gw_run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dump_tddft_data_in_gw_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tddft_dump</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L401-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.dump_tddft_data_in_gw_run" title="Link to this definition"></a></dt>
 <dd><p>Set the do_tddft variable to 1 or 0 in cell.in.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5049,7 +5098,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L550-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L550-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -5062,7 +5111,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L703-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L703-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read an Fiesta input from a file. Currently tested to work with
 files generated from this class itself.</p>
 <dl class="field-list simple">
@@ -5077,7 +5126,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L568-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L568-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read an FiestaInput from a string. Currently tested to work with
 files generated from this class itself.</p>
 <dl class="field-list simple">
@@ -5092,25 +5141,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.infos_on_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">infos_on_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/fiesta.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.infos_on_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">infos_on_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/fiesta.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.infos_on_system" title="Link to this definition"></a></dt>
 <dd><p>Infos on initial parameters as in the log file of Fiesta.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.make_full_bse_densities_folder">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">make_full_bse_densities_folder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L373-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.make_full_bse_densities_folder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">make_full_bse_densities_folder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L373-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.make_full_bse_densities_folder" title="Link to this definition"></a></dt>
 <dd><p>Mkdir “FULL_BSE_Densities” folder (needed for bse run) in the desired folder.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.molecule">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/fiesta.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/fiesta.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.molecule" title="Link to this definition"></a></dt>
 <dd><p>Molecule associated with this FiestaInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.set_auxiliary_basis_set">
-<span class="sig-name descname"><span class="pre">set_auxiliary_basis_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auxiliary_folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auxiliary_basis_set_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'aug_cc_pvtz'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L345-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_auxiliary_basis_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_auxiliary_basis_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auxiliary_folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auxiliary_basis_set_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'aug_cc_pvtz'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L345-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_auxiliary_basis_set" title="Link to this definition"></a></dt>
 <dd><p>copy in the desired folder the needed auxiliary basis set “X2.ion” where X is a specie.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5125,7 +5174,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.set_bse_options">
-<span class="sig-name descname"><span class="pre">set_bse_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n_excitations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nit_bse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L382-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_bse_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_bse_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n_excitations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nit_bse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L382-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_bse_options" title="Link to this definition"></a></dt>
 <dd><p>Set parameters in cell.in for a BSE computation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5141,7 +5190,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.set_gw_options">
-<span class="sig-name descname"><span class="pre">set_gw_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nv_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nc_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_iteration</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dE_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L361-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_gw_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_gw_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nv_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nc_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_iteration</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dE_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L361-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_gw_options" title="Link to this definition"></a></dt>
 <dd><p>Set parameters in cell.in for a GW computation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5157,7 +5206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L530-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L530-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write FiestaInput to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5170,7 +5219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L719-L807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L719-L807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A Fiesta output file parser.</p>
 <p>All energies are in eV.</p>
@@ -5183,7 +5232,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaRun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">log_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'log'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L100-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaRun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">log_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'log'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L100-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <dl class="simple">
 <dt>To run FIESTA inside python:</dt><dd><p>if grid is [x,x] then bse runs
@@ -5202,19 +5251,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L180-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L180-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.bse_run">
-<span class="sig-name descname"><span class="pre">bse_run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L158-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.bse_run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bse_run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L158-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.bse_run" title="Link to this definition"></a></dt>
 <dd><p>Perform BSE run.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L190-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L190-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -5227,7 +5276,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L124-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L124-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.run" title="Link to this definition"></a></dt>
 <dd><p>Perform FIESTA (gw) run.</p>
 </dd></dl>
 
@@ -5235,7 +5284,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nwchem2Fiesta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nwchem'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">log_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'log_n2f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L37-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nwchem2Fiesta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nwchem'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">log_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'log_n2f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L37-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>To run NWCHEM2FIESTA inside python:</p>
 <p>If nwchem.nw is the input, nwchem.out the output, and structure.movecs the
@@ -5252,13 +5301,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L79-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L79-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L88-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L88-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -5271,7 +5320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/fiesta.py#L61-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/fiesta.py#L61-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.run" title="Link to this definition"></a></dt>
 <dd><p>Perform actual NWCHEM2FIESTA run.</p>
 </dd></dl>
 
@@ -5283,7 +5332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements input and output processing from Gaussian.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HF'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'6-31G(d)'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">route_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link0_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dieze_tag</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'#P'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gen_basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L83-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HF'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'6-31G(d)'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">route_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link0_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dieze_tag</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'#P'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gen_basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L83-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A Gaussian input file.</p>
 <dl class="field-list simple">
@@ -5323,13 +5372,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L453-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L453-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L470-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L470-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -5342,7 +5391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L358-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L358-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates GaussianInput from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5356,7 +5405,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L279-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L279-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates GaussianInput from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5370,25 +5419,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.get_cart_coords">
-<span class="sig-name descname"><span class="pre">get_cart_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L376-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.get_cart_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cart_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L376-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.get_cart_coords" title="Link to this definition"></a></dt>
 <dd><p>Return the Cartesian coordinates of the molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.get_zmatrix">
-<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L372-L374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.get_zmatrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L372-L374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.get_zmatrix" title="Link to this definition"></a></dt>
 <dd><p>Get a z-matrix representation of the molecule.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.molecule">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.molecule" title="Link to this definition"></a></dt>
 <dd><p>Molecule associated with this GaussianInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L386-L443"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L386-L443"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.to_str" title="Link to this definition"></a></dt>
 <dd><p>Return GaussianInput string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5400,7 +5449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L445-L451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L445-L451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the input string into a file.</p>
 <p>Option: see __str__ method</p>
 </dd></dl>
@@ -5409,13 +5458,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L492-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L492-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parser for Gaussian output files.</p>
 <p>Note: Still in early beta.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.structures">
-<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.structures" title="Link to this definition"></a></dt>
 <dd><p>All structures from the calculation in the standard orientation. If the
 symmetry is not considered, the standard orientation is not printed out
 and the input orientation is used instead. Check the <cite>standard_orientation</cite>
@@ -5429,7 +5478,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.structures_input_orientation">
-<span class="sig-name descname"><span class="pre">structures_input_orientation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.structures_input_orientation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structures_input_orientation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.structures_input_orientation" title="Link to this definition"></a></dt>
 <dd><p>All structures from the calculation in the input
 orientation or the Z-matrix orientation (if an opt=z-matrix was requested).</p>
 <dl class="field-list simple">
@@ -5441,7 +5490,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.opt_structures">
-<span class="sig-name descname"><span class="pre">opt_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.opt_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">opt_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.opt_structures" title="Link to this definition"></a></dt>
 <dd><p>All optimized structures from the calculation in the standard
 orientation, if the attribute ‘standard_orientation’ is True, otherwise in the input
 or the Z-matrix orientation.</p>
@@ -5454,7 +5503,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.energies" title="Link to this definition"></a></dt>
 <dd><p>All energies from the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5465,7 +5514,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.eigenvalues">
-<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>List of eigenvalues for the last geometry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5476,7 +5525,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.MO_coefficients">
-<span class="sig-name descname"><span class="pre">MO_coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.MO_coefficients" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MO_coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.MO_coefficients" title="Link to this definition"></a></dt>
 <dd><p>Matrix of MO coefficients for the last geometry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5487,7 +5536,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.cart_forces">
-<span class="sig-name descname"><span class="pre">cart_forces</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.cart_forces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cart_forces</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.cart_forces" title="Link to this definition"></a></dt>
 <dd><p>All Cartesian forces from the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5498,7 +5547,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.frequencies">
-<span class="sig-name descname"><span class="pre">frequencies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.frequencies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frequencies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.frequencies" title="Link to this definition"></a></dt>
 <dd><p>A list for each freq calculation and for each mode of a dict with
 {</p>
 <blockquote>
@@ -5522,7 +5571,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.hessian">
-<span class="sig-name descname"><span class="pre">hessian</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.hessian" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hessian</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.hessian" title="Link to this definition"></a></dt>
 <dd><p>Matrix of second derivatives of the energy with respect to cartesian
 coordinates in the input orientation frame. Need #P in the route section in order to
 be in the output.</p>
@@ -5535,7 +5584,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.properly_terminated">
-<span class="sig-name descname"><span class="pre">properly_terminated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.properly_terminated" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">properly_terminated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.properly_terminated" title="Link to this definition"></a></dt>
 <dd><p>True if run has properly terminated.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5546,7 +5595,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.is_pcm">
-<span class="sig-name descname"><span class="pre">is_pcm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.is_pcm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_pcm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.is_pcm" title="Link to this definition"></a></dt>
 <dd><p>True if run is a PCM run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5557,7 +5606,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.is_spin">
-<span class="sig-name descname"><span class="pre">is_spin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.is_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.is_spin" title="Link to this definition"></a></dt>
 <dd><p>True if it is an unrestricted run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5568,7 +5617,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.stationary_type">
-<span class="sig-name descname"><span class="pre">stationary_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.stationary_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">stationary_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.stationary_type" title="Link to this definition"></a></dt>
 <dd><p>If it is a relaxation run, indicates whether it is a minimum
 (Minimum) or a saddle point (“Saddle”).</p>
 <dl class="field-list simple">
@@ -5580,7 +5629,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.corrections">
-<span class="sig-name descname"><span class="pre">corrections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.corrections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">corrections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.corrections" title="Link to this definition"></a></dt>
 <dd><p>Thermochemical corrections if this run is a Freq run as a dict. Keys
 are “Zero-point”, “Thermal”, “Enthalpy” and “Gibbs Free Energy”.</p>
 <dl class="field-list simple">
@@ -5592,7 +5641,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.functional">
-<span class="sig-name descname"><span class="pre">functional</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">functional</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.functional" title="Link to this definition"></a></dt>
 <dd><p>Functional used in the run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5603,7 +5652,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.basis_set">
-<span class="sig-name descname"><span class="pre">basis_set</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.basis_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">basis_set</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.basis_set" title="Link to this definition"></a></dt>
 <dd><p>Basis set used in the run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5614,7 +5663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.route">
-<span class="sig-name descname"><span class="pre">route</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.route" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">route</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.route" title="Link to this definition"></a></dt>
 <dd><p>Additional route parameters as a dict. For example,
 {‘SP’:””, “SCF”:”Tight”}.</p>
 <dl class="field-list simple">
@@ -5626,7 +5675,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.dieze_tag">
-<span class="sig-name descname"><span class="pre">dieze_tag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.dieze_tag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dieze_tag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.dieze_tag" title="Link to this definition"></a></dt>
 <dd><p># preceding the route line, e.g. “#P”.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5637,7 +5686,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.link0">
-<span class="sig-name descname"><span class="pre">link0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.link0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">link0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.link0" title="Link to this definition"></a></dt>
 <dd><p>Link0 parameters as a dict. e.g. {“%mem”: “1000MW”}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5648,7 +5697,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.charge">
-<span class="sig-name descname"><span class="pre">charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.charge" title="Link to this definition"></a></dt>
 <dd><p>Charge for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5659,7 +5708,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.spin_multiplicity">
-<span class="sig-name descname"><span class="pre">spin_multiplicity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.spin_multiplicity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_multiplicity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.spin_multiplicity" title="Link to this definition"></a></dt>
 <dd><p>Spin multiplicity for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5670,7 +5719,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.num_basis_func">
-<span class="sig-name descname"><span class="pre">num_basis_func</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.num_basis_func" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">num_basis_func</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.num_basis_func" title="Link to this definition"></a></dt>
 <dd><p>Number of basis functions in the run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5681,7 +5730,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.electrons">
-<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.electrons" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.electrons" title="Link to this definition"></a></dt>
 <dd><p>Number of alpha and beta electrons as (N alpha, N beta).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5692,7 +5741,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.pcm">
-<span class="sig-name descname"><span class="pre">pcm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.pcm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pcm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.pcm" title="Link to this definition"></a></dt>
 <dd><p>PCM parameters and output if available.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5703,7 +5752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.errors">
-<span class="sig-name descname"><span class="pre">errors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.errors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">errors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.errors" title="Link to this definition"></a></dt>
 <dd><p>Error if not properly terminated (list to be completed in error_defs).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5714,7 +5763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.Mulliken_charges">
-<span class="sig-name descname"><span class="pre">Mulliken_charges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.Mulliken_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mulliken_charges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.Mulliken_charges" title="Link to this definition"></a></dt>
 <dd><p>Mulliken atomic charges.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5725,7 +5774,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.eigenvectors">
-<span class="sig-name descname"><span class="pre">eigenvectors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.eigenvectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvectors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.eigenvectors" title="Link to this definition"></a></dt>
 <dd><p>Matrix of shape (num_basis_func, num_basis_func). Each column is an
 eigenvectors and contains AO coefficients of an MO.
 eigenvectors[Spin] = mat(num_basis_func, num_basis_func).</p>
@@ -5738,7 +5787,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.molecular_orbital">
-<span class="sig-name descname"><span class="pre">molecular_orbital</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.molecular_orbital" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">molecular_orbital</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.molecular_orbital" title="Link to this definition"></a></dt>
 <dd><p>MO development coefficients on AO in a more convenient array dict
 for each atom and basis set label.
 mo[Spin][OM j][atom i] = {AO_k: coeff, AO_k: coeff … }.</p>
@@ -5751,7 +5800,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.atom_basis_labels">
-<span class="sig-name descname"><span class="pre">atom_basis_labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.atom_basis_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atom_basis_labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.atom_basis_labels" title="Link to this definition"></a></dt>
 <dd><p>Labels of AO for each atoms. These labels are those used in the
 output of molecular orbital coefficients (POP=Full) and in the molecular_orbital array
 dict. atom_basis_labels[iatom] = [AO_k, AO_k, …].</p>
@@ -5764,7 +5813,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.resumes">
-<span class="sig-name descname"><span class="pre">resumes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.resumes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">resumes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.resumes" title="Link to this definition"></a></dt>
 <dd><p>List of gaussian data resume given at the end of the output file before
 the quotation. The resumes are given as string.</p>
 <dl class="field-list simple">
@@ -5776,7 +5825,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.title">
-<span class="sig-name descname"><span class="pre">title</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.title" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">title</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.title" title="Link to this definition"></a></dt>
 <dd><p>Title of the gaussian run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5787,7 +5836,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.standard_orientation">
-<span class="sig-name descname"><span class="pre">standard_orientation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.standard_orientation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">standard_orientation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.standard_orientation" title="Link to this definition"></a></dt>
 <dd><p>If True, the geometries stored in the structures are in the
 standard orientation. Else, the geometries are in the input orientation.</p>
 <dl class="field-list simple">
@@ -5799,7 +5848,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.bond_orders">
-<span class="sig-name descname"><span class="pre">bond_orders</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.bond_orders" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bond_orders</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.bond_orders" title="Link to this definition"></a></dt>
 <dd><p>Dict of bond order values read in the output file such as:
 {(0, 1): 0.8709, (1, 6): 1.234, …}.
 The keys are the atom indexes and the values are the Wiberg bond indexes that are
@@ -5813,26 +5862,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.to_input">
-<span class="sig-name descname"><span class="pre">to_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1266-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.to_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1266-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.to_input" title="Link to this definition"></a></dt>
 <dd><p>Return a GaussianInput object using the last geometry and the same
 calculation parameters.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.read_scan">
-<span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1084-L1140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.read_scan" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1084-L1140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.read_scan" title="Link to this definition"></a></dt>
 <dd><p>Read a potential energy surface from a gaussian scan calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.get_scan_plot">
-<span class="sig-name descname"><span class="pre">get_scan_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1142-L1165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.get_scan_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_scan_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1142-L1165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.get_scan_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot of the potential energy surface</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.save_scan_plot">
-<span class="sig-name descname"><span class="pre">save_scan_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1167-L1176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.save_scan_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_scan_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1167-L1176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.save_scan_plot" title="Link to this definition"></a></dt>
 <dd><p>Save a matplotlib plot of the potential energy surface to a file</p>
 </dd></dl>
 
@@ -5843,25 +5892,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1036-L1082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1036-L1082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.final_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.final_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.final_energy" title="Link to this definition"></a></dt>
 <dd><p>Final energy in Gaussian output.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.final_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.final_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.final_structure" title="Link to this definition"></a></dt>
 <dd><p>Final structure in Gaussian output.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">get_scan_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1142-L1165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_scan_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1142-L1165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot of the potential energy surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5872,7 +5921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.get_spectre_plot">
-<span class="sig-name descname"><span class="pre">get_spectre_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1202-L1252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.get_spectre_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_spectre_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1202-L1252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.get_spectre_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot of the UV-visible xas. Transitions are plotted
 as vertical lines and as a sum of normal functions with sigma with. The
 broadening is applied in energy and the xas is plotted as a function
@@ -5901,7 +5950,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.read_excitation_energies">
-<span class="sig-name descname"><span class="pre">read_excitation_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1178-L1200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.read_excitation_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_excitation_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1178-L1200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.read_excitation_energies" title="Link to this definition"></a></dt>
 <dd><p>Read a excitation energies after a TD-DFT calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -5919,7 +5968,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1084-L1140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1084-L1140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd><p>Read a potential energy surface from a gaussian scan calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -5937,7 +5986,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">save_scan_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'scan.pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1167-L1176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_scan_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'scan.pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1167-L1176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot of the potential energy surface to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5952,7 +6001,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.save_spectre_plot">
-<span class="sig-name descname"><span class="pre">save_spectre_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'spectre.pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1254-L1264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.save_spectre_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_spectre_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'spectre.pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1254-L1264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.save_spectre_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot of the spectre to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5968,7 +6017,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">to_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">route_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link0_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dieze_tag</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L1266-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">route_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link0_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dieze_tag</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L1266-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd><p>Create a new input object using by default the last geometry read in
 the output file and with the same calculation parameters. Arguments
 are the same as GaussianInput class.</p>
@@ -5986,7 +6035,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.read_route_line">
-<span class="sig-name descname"><span class="pre">read_route_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">route</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/gaussian.py#L37-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.read_route_line" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_route_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">route</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/gaussian.py#L37-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.read_route_line" title="Link to this definition"></a></dt>
 <dd><p>read route line in gaussian input/output and return functional basis_set
 and a dictionary of other route parameters.</p>
 <dl class="field-list simple">
@@ -6009,7 +6058,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <span id="pymatgen-io-icet-module"></span><h2>pymatgen.io.icet module<a class="headerlink" href="#module-pymatgen.io.icet" title="Link to this heading"></a></h2>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcetSQS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_cutoffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/icet.py#L31-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcetSQS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_cutoffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/icet.py#L31-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Interface to the Icet library of SQS structure generation tools.</p>
 <p><a class="reference external" href="https://icet.materialsmodeling.org">https://icet.materialsmodeling.org</a></p>
@@ -6037,7 +6086,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.enumerate_sqs_structures">
-<span class="sig-name descname"><span class="pre">enumerate_sqs_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cluster_space</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">_ClusterSpace</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/icet.py#L223-L288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.enumerate_sqs_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">enumerate_sqs_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cluster_space</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">_ClusterSpace</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/icet.py#L223-L288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.enumerate_sqs_structures" title="Link to this definition"></a></dt>
 <dd><p>Generate an SQS by enumeration of all possible arrangements.</p>
 <p>Adapted from icet.tools.structure_generation.generate_sqs_by_enumeration
 to accommodate multiprocessing.</p>
@@ -6064,7 +6113,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.get_icet_sqs_obj">
-<span class="sig-name descname"><span class="pre">get_icet_sqs_obj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_space</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">_ClusterSpace</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/icet.py#L202-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.get_icet_sqs_obj" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_icet_sqs_obj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_space</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">_ClusterSpace</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/icet.py#L202-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.get_icet_sqs_obj" title="Link to this definition"></a></dt>
 <dd><p>Get the SQS objective function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6084,13 +6133,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.monte_carlo_sqs_structures">
-<span class="sig-name descname"><span class="pre">monte_carlo_sqs_structures</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/icet.py#L322-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.monte_carlo_sqs_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">monte_carlo_sqs_structures</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/icet.py#L322-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.monte_carlo_sqs_structures" title="Link to this definition"></a></dt>
 <dd><p>Run <cite>self.instances</cite> Monte Carlo SQS search with Icet.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.command_line.html#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/icet.py#L154-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.command_line.html#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/icet.py#L154-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.run" title="Link to this definition"></a></dt>
 <dd><p>Run the SQS search with icet.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -6101,12 +6150,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.sqs_kwarg_names">
-<span class="sig-name descname"><span class="pre">sqs_kwarg_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'enumeration':</span> <span class="pre">('include_smaller_cells',</span> <span class="pre">'pbc',</span> <span class="pre">'optimality_weight',</span> <span class="pre">'tol'),</span> <span class="pre">'monte_carlo':</span> <span class="pre">('include_smaller_cells',</span> <span class="pre">'pbc',</span> <span class="pre">'T_start',</span> <span class="pre">'T_stop',</span> <span class="pre">'n_steps',</span> <span class="pre">'optimality_weight',</span> <span class="pre">'random_seed',</span> <span class="pre">'tol')}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/icet.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.sqs_kwarg_names" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sqs_kwarg_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'enumeration':</span> <span class="pre">('include_smaller_cells',</span> <span class="pre">'pbc',</span> <span class="pre">'optimality_weight',</span> <span class="pre">'tol'),</span> <span class="pre">'monte_carlo':</span> <span class="pre">('include_smaller_cells',</span> <span class="pre">'pbc',</span> <span class="pre">'T_start',</span> <span class="pre">'T_stop',</span> <span class="pre">'n_steps',</span> <span class="pre">'optimality_weight',</span> <span class="pre">'random_seed',</span> <span class="pre">'tol')}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/icet.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.sqs_kwarg_names" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.sqs_methods">
-<span class="sig-name descname"><span class="pre">sqs_methods</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('enumeration',</span> <span class="pre">'monte_carlo')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/icet.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.sqs_methods" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sqs_methods</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('enumeration',</span> <span class="pre">'monte_carlo')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/icet.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.sqs_methods" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -6118,12 +6167,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Atoms object and pymatgen Structure objects.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.jarvis.JarvisAtomsAdaptor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JarvisAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/jarvis.py#L16-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JarvisAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/jarvis.py#L16-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Adaptor serves as a bridge between JARVIS Atoms and pymatgen objects.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.jarvis.JarvisAtomsAdaptor.get_atoms">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/jarvis.py#L19-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/jarvis.py#L19-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get JARVIS Atoms object from pymatgen structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6137,7 +6186,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.jarvis.JarvisAtomsAdaptor.get_structure">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/jarvis.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/jarvis.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get pymatgen structure from JARVIS Atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6159,12 +6208,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Structure object in the pymatgen.electronic_structure.cohp.py module.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCopl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'COPL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L304-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCopl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'COPL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lmto.py#L304-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read COPL files, which contain COHP data.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.cohp_data">
-<span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.cohp_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.cohp_data" title="Link to this definition"></a></dt>
 <dd><p>Contains the COHP data of the form:
 {bond: {“COHP”: {Spin.up: cohps, Spin.down:cohps},</p>
 <blockquote>
@@ -6180,7 +6229,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi energy in Ry or eV.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6191,7 +6240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.energies" title="Link to this definition"></a></dt>
 <dd><p>Sequence of energies in Ry or eV.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6202,7 +6251,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>True if the calculation is spin-polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6224,7 +6273,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCtrl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LMASA-47'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L35-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCtrl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LMASA-47'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lmto.py#L35-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parse CTRL files from the Stuttgart LMTO-ASA code.
 Currently, only HEADER, VERS and the structure can be used.</p>
@@ -6240,7 +6289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L93-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lmto.py#L93-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the CTRL as a dictionary. “SITE” and “CLASS” are of
 the form {‘CATEGORY’: {‘TOKEN’: value}}, the rest is of the
 form ‘TOKEN’/’CATEGORY’: value. It gets the conventional standard
@@ -6251,7 +6300,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L251-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lmto.py#L251-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Creates a CTRL file object from a dictionary. The dictionary
 must contain the items “ALAT”, PLAT” and “SITE”.</p>
 <dl class="simple">
@@ -6276,7 +6325,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L145-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lmto.py#L145-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates a CTRL file object from an existing file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6290,7 +6339,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L160-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lmto.py#L160-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates a CTRL file object from a string. This will mostly be
 used to read an LMTOCtrl object from a CTRL file. Empty spheres
 are ignored.</p>
@@ -6306,14 +6355,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L65-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lmto.py#L65-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.get_str" title="Link to this definition"></a></dt>
 <dd><p>Generate the string representation of the CTRL file. This is
 the minimal CTRL file necessary to execute lmhart.run.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L138-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lmto.py#L138-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write a CTRL file with structure, HEADER, and VERS that can be
 used as input for lmhart.run.</p>
 </dd></dl>
@@ -6328,7 +6377,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Multiwfn. Additional features may be added over time as needed/desired.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.multiwfn.add_atoms">
-<span class="sig-name descname"><span class="pre">add_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">organized_cps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_atom_criterion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'qtaim'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'distance'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'combined'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'combined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_ring_cage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_margin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/multiwfn.py#L324-L493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.add_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">organized_cps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_atom_criterion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'qtaim'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'distance'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'combined'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'combined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_ring_cage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_margin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/multiwfn.py#L324-L493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.add_atoms" title="Link to this definition"></a></dt>
 <dd><p>Modify bond, ring, and cage CPs to include information about surrounding critical points. Bonds will include
 information about the atoms that make up the bond. Rings will include the names of neighboring bonds and the
 indices of the atoms involved, and cages will include information on neighboring rings, bonds, and the atoms
@@ -6368,7 +6417,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.multiwfn.extract_info_from_cp_text">
-<span class="sig-name descname"><span class="pre">extract_info_from_cp_text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines_split</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'bond'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ring'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cage'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conditionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/multiwfn.py#L58-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.extract_info_from_cp_text" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extract_info_from_cp_text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines_split</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'bond'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ring'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cage'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conditionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/multiwfn.py#L58-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.extract_info_from_cp_text" title="Link to this definition"></a></dt>
 <dd><p>Extract specific information from a Multiwfn QTAIM output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6391,7 +6440,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.multiwfn.get_qtaim_descs">
-<span class="sig-name descname"><span class="pre">get_qtaim_descs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/multiwfn.py#L168-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.get_qtaim_descs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_qtaim_descs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/multiwfn.py#L168-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.get_qtaim_descs" title="Link to this definition"></a></dt>
 <dd><p>Parse CPprop file from multiwfn by parsing each individual critical-point section.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6408,7 +6457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.multiwfn.map_atoms_cps">
-<span class="sig-name descname"><span class="pre">map_atoms_cps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_cp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/multiwfn.py#L283-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.map_atoms_cps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">map_atoms_cps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_cp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/multiwfn.py#L283-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.map_atoms_cps" title="Link to this definition"></a></dt>
 <dd><p>Connect atom CPs to atoms by their positions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6436,7 +6485,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.multiwfn.match_atom_cp">
-<span class="sig-name descname"><span class="pre">match_atom_cp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_cp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/multiwfn.py#L243-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.match_atom_cp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">match_atom_cp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_cp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/multiwfn.py#L243-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.match_atom_cp" title="Link to this definition"></a></dt>
 <dd><p>From a dictionary with an atom’s position and element symbol, find the corresponding cp in the atom CP dictionary</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6465,7 +6514,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.multiwfn.parse_cp">
-<span class="sig-name descname"><span class="pre">parse_cp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/multiwfn.py#L135-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.parse_cp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_cp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/multiwfn.py#L135-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.parse_cp" title="Link to this definition"></a></dt>
 <dd><p>Parse information from a single QTAIM critical point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6483,7 +6532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.multiwfn.process_multiwfn_qtaim">
-<span class="sig-name descname"><span class="pre">process_multiwfn_qtaim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_atom_criterion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'qtaim'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'distance'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'distance'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_distance_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_ring_cage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_margin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/multiwfn.py#L496-L550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.process_multiwfn_qtaim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_multiwfn_qtaim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_atom_criterion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'qtaim'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'distance'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'distance'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_distance_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_threshold_ring_cage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_margin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/multiwfn.py#L496-L550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.process_multiwfn_qtaim" title="Link to this definition"></a></dt>
 <dd><p>Process quantum theory of atoms in molecules (QTAIM) outputs from Multiwfn.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6521,7 +6570,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.multiwfn.separate_cps_by_type">
-<span class="sig-name descname"><span class="pre">separate_cps_by_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qtaim_descs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/multiwfn.py#L209-L240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.separate_cps_by_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">separate_cps_by_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qtaim_descs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/multiwfn.py#L209-L240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.multiwfn.separate_cps_by_type" title="Link to this definition"></a></dt>
 <dd><p>Separates QTAIM descriptors by type (atom, bond, ring, or cage)</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6570,7 +6619,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tasks</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('units',</span> <span class="pre">'angstroms')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">memory_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L330-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tasks</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('units',</span> <span class="pre">'angstroms')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">memory_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L330-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An object representing a Nwchem input file, which is essentially a list
 of tasks on a particular molecule.</p>
@@ -6595,13 +6644,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L397-L406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L397-L406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L408-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L408-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -6614,7 +6663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L522-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L522-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read an NwInput from a file. Currently tested to work with
 files generated from this class itself.</p>
 <dl class="field-list simple">
@@ -6629,7 +6678,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L426-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L426-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read an NwInput from a string. Currently tested to work with
 files generated from this class itself.</p>
 <dl class="field-list simple">
@@ -6644,13 +6693,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.molecule">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.molecule" title="Link to this definition"></a></dt>
 <dd><p>Molecule associated with this GaussianInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L389-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L389-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.write_file" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename.</p>
@@ -6662,14 +6711,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L538-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L538-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Error class for NwInput.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L542-L930"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L542-L930"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A Nwchem output file parser. Very basic for now - supports only dft and
 only parses energies and geometries. Please note that Nwchem typically
@@ -6682,7 +6731,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwOutput.get_excitation_spectrum">
-<span class="sig-name descname"><span class="pre">get_excitation_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2000</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L613-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput.get_excitation_spectrum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_excitation_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2000</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L613-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput.get_excitation_spectrum" title="Link to this definition"></a></dt>
 <dd><p>Generate an excitation spectra from the singlet roots of TDDFT calculations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6703,7 +6752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwOutput.parse_tddft">
-<span class="sig-name descname"><span class="pre">parse_tddft</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L569-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput.parse_tddft" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_tddft</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L569-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput.parse_tddft" title="Link to this definition"></a></dt>
 <dd><p>Parses TDDFT roots. Adapted from nw_spectrum.py script.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -6723,7 +6772,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set_option</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cartesian'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'dft'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'optimize'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternate_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L48-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set_option</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cartesian'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'dft'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'optimize'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternate_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L48-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Base task for Nwchem.</p>
 <p>Very flexible arguments to support many types of potential setups.
@@ -6758,13 +6807,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L190-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L190-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.dft_task">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dft_task</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'b3lyp'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L300-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.dft_task" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dft_task</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'b3lyp'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L300-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.dft_task" title="Link to this definition"></a></dt>
 <dd><p>A class method for quickly creating DFT tasks with optional
 cosmo parameter .</p>
 <dl class="field-list simple">
@@ -6781,7 +6830,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.esp_task">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">esp_task</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L316-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.esp_task" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">esp_task</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L316-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.esp_task" title="Link to this definition"></a></dt>
 <dd><p>A class method for quickly creating ESP tasks with RESP
 charge fitting.</p>
 <dl class="field-list simple">
@@ -6797,7 +6846,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L206-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L206-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -6810,7 +6859,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.from_molecule">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'6-31g'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set_option</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cartesian'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'optimize'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternate_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/nwchem.py#L227-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.from_molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'6-31g'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set_option</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cartesian'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'optimize'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternate_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/nwchem.py#L227-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.from_molecule" title="Link to this definition"></a></dt>
 <dd><p>Very flexible arguments to support many types of potential setups.
 Users should use more friendly static methods unless they need the
 flexibility.</p>
@@ -6847,12 +6896,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.operations">
-<span class="sig-name descname"><span class="pre">operations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'':</span> <span class="pre">'dummy',</span> <span class="pre">'dynamics':</span> <span class="pre">'Perform</span> <span class="pre">classical</span> <span class="pre">molecular</span> <span class="pre">dynamics.',</span> <span class="pre">'energy':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">single</span> <span class="pre">point</span> <span class="pre">energy.',</span> <span class="pre">'freq':</span> <span class="pre">'Same</span> <span class="pre">as</span> <span class="pre">frequencies.',</span> <span class="pre">'frequencies':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives</span> <span class="pre">and</span> <span class="pre">print</span> <span class="pre">out</span> <span class="pre">an</span> <span class="pre">analysis</span> <span class="pre">of</span> <span class="pre">molecular</span> <span class="pre">vibrations.',</span> <span class="pre">'gradient':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">derivative</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">with</span> <span class="pre">respect</span> <span class="pre">to</span> <span class="pre">nuclear</span> <span class="pre">coordinates.',</span> <span class="pre">'hessian':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives.',</span> <span class="pre">'optimize':</span> <span class="pre">'Minimize</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">by</span> <span class="pre">varying</span> <span class="pre">the</span> <span class="pre">molecular</span> <span class="pre">structure.',</span> <span class="pre">'property':</span> <span class="pre">'Calculate</span> <span class="pre">the</span> <span class="pre">properties</span> <span class="pre">for</span> <span class="pre">the</span> <span class="pre">wave</span> <span class="pre">function.',</span> <span class="pre">'saddle':</span> <span class="pre">'Conduct</span> <span class="pre">a</span> <span class="pre">search</span> <span class="pre">for</span> <span class="pre">a</span> <span class="pre">transition</span> <span class="pre">state</span> <span class="pre">(or</span> <span class="pre">saddle</span> <span class="pre">point).',</span> <span class="pre">'thermodynamics':</span> <span class="pre">'Perform</span> <span class="pre">multi-configuration</span> <span class="pre">thermodynamic</span> <span class="pre">integration</span> <span class="pre">using</span> <span class="pre">classical</span> <span class="pre">MD.',</span> <span class="pre">'vscf':</span> <span class="pre">'Compute</span> <span class="pre">anharmonic</span> <span class="pre">contributions</span> <span class="pre">to</span> <span class="pre">the</span> <span class="pre">vibrational</span> <span class="pre">modes.'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'':</span> <span class="pre">'dummy',</span> <span class="pre">'dynamics':</span> <span class="pre">'Perform</span> <span class="pre">classical</span> <span class="pre">molecular</span> <span class="pre">dynamics.',</span> <span class="pre">'energy':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">single</span> <span class="pre">point</span> <span class="pre">energy.',</span> <span class="pre">'freq':</span> <span class="pre">'Same</span> <span class="pre">as</span> <span class="pre">frequencies.',</span> <span class="pre">'frequencies':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives</span> <span class="pre">and</span> <span class="pre">print</span> <span class="pre">out</span> <span class="pre">an</span> <span class="pre">analysis</span> <span class="pre">of</span> <span class="pre">molecular</span> <span class="pre">vibrations.',</span> <span class="pre">'gradient':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">derivative</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">with</span> <span class="pre">respect</span> <span class="pre">to</span> <span class="pre">nuclear</span> <span class="pre">coordinates.',</span> <span class="pre">'hessian':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives.',</span> <span class="pre">'optimize':</span> <span class="pre">'Minimize</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">by</span> <span class="pre">varying</span> <span class="pre">the</span> <span class="pre">molecular</span> <span class="pre">structure.',</span> <span class="pre">'property':</span> <span class="pre">'Calculate</span> <span class="pre">the</span> <span class="pre">properties</span> <span class="pre">for</span> <span class="pre">the</span> <span class="pre">wave</span> <span class="pre">function.',</span> <span class="pre">'saddle':</span> <span class="pre">'Conduct</span> <span class="pre">a</span> <span class="pre">search</span> <span class="pre">for</span> <span class="pre">a</span> <span class="pre">transition</span> <span class="pre">state</span> <span class="pre">(or</span> <span class="pre">saddle</span> <span class="pre">point).',</span> <span class="pre">'thermodynamics':</span> <span class="pre">'Perform</span> <span class="pre">multi-configuration</span> <span class="pre">thermodynamic</span> <span class="pre">integration</span> <span class="pre">using</span> <span class="pre">classical</span> <span class="pre">MD.',</span> <span class="pre">'vscf':</span> <span class="pre">'Compute</span> <span class="pre">anharmonic</span> <span class="pre">contributions</span> <span class="pre">to</span> <span class="pre">the</span> <span class="pre">vibrational</span> <span class="pre">modes.'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.operations" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.theories">
-<span class="sig-name descname"><span class="pre">theories</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'band':</span> <span class="pre">'Pseudopotential</span> <span class="pre">plane-wave</span> <span class="pre">DFT</span> <span class="pre">for</span> <span class="pre">solids</span> <span class="pre">using</span> <span class="pre">NWPW',</span> <span class="pre">'ccsd':</span> <span class="pre">'Coupled-cluster</span> <span class="pre">single</span> <span class="pre">and</span> <span class="pre">double</span> <span class="pre">excitations',</span> <span class="pre">'ccsd(t)':</span> <span class="pre">'Coupled-cluster</span> <span class="pre">linearized</span> <span class="pre">triples</span> <span class="pre">approximation',</span> <span class="pre">'ccsd+t(ccsd)':</span> <span class="pre">'Fourth</span> <span class="pre">order</span> <span class="pre">triples</span> <span class="pre">contribution',</span> <span class="pre">'dft':</span> <span class="pre">'DFT',</span> <span class="pre">'direct_mp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">a</span> <span class="pre">full-direct</span> <span class="pre">algorithm',</span> <span class="pre">'esp':</span> <span class="pre">'ESP',</span> <span class="pre">'g3gn':</span> <span class="pre">'some</span> <span class="pre">description',</span> <span class="pre">'mcscf':</span> <span class="pre">'Multiconfiguration</span> <span class="pre">SCF',</span> <span class="pre">'md':</span> <span class="pre">'Classical</span> <span class="pre">molecular</span> <span class="pre">dynamics</span> <span class="pre">simulation',</span> <span class="pre">'mp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">a</span> <span class="pre">semi-direct</span> <span class="pre">algorithm',</span> <span class="pre">'pspw':</span> <span class="pre">'Pseudopotential</span> <span class="pre">plane-wave</span> <span class="pre">DFT</span> <span class="pre">for</span> <span class="pre">molecules</span> <span class="pre">and</span> <span class="pre">insulating</span> <span class="pre">solids</span> <span class="pre">using</span> <span class="pre">NWPW',</span> <span class="pre">'rimp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">the</span> <span class="pre">RI</span> <span class="pre">approximation',</span> <span class="pre">'scf':</span> <span class="pre">'Hartree-Fock',</span> <span class="pre">'selci':</span> <span class="pre">'Selected</span> <span class="pre">CI</span> <span class="pre">with</span> <span class="pre">perturbation</span> <span class="pre">correction',</span> <span class="pre">'sodft':</span> <span class="pre">'Spin-Orbit</span> <span class="pre">DFT',</span> <span class="pre">'tce':</span> <span class="pre">'Tensor</span> <span class="pre">Contraction</span> <span class="pre">Engine',</span> <span class="pre">'tddft':</span> <span class="pre">'Time</span> <span class="pre">Dependent</span> <span class="pre">DFT'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.theories" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">theories</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'band':</span> <span class="pre">'Pseudopotential</span> <span class="pre">plane-wave</span> <span class="pre">DFT</span> <span class="pre">for</span> <span class="pre">solids</span> <span class="pre">using</span> <span class="pre">NWPW',</span> <span class="pre">'ccsd':</span> <span class="pre">'Coupled-cluster</span> <span class="pre">single</span> <span class="pre">and</span> <span class="pre">double</span> <span class="pre">excitations',</span> <span class="pre">'ccsd(t)':</span> <span class="pre">'Coupled-cluster</span> <span class="pre">linearized</span> <span class="pre">triples</span> <span class="pre">approximation',</span> <span class="pre">'ccsd+t(ccsd)':</span> <span class="pre">'Fourth</span> <span class="pre">order</span> <span class="pre">triples</span> <span class="pre">contribution',</span> <span class="pre">'dft':</span> <span class="pre">'DFT',</span> <span class="pre">'direct_mp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">a</span> <span class="pre">full-direct</span> <span class="pre">algorithm',</span> <span class="pre">'esp':</span> <span class="pre">'ESP',</span> <span class="pre">'g3gn':</span> <span class="pre">'some</span> <span class="pre">description',</span> <span class="pre">'mcscf':</span> <span class="pre">'Multiconfiguration</span> <span class="pre">SCF',</span> <span class="pre">'md':</span> <span class="pre">'Classical</span> <span class="pre">molecular</span> <span class="pre">dynamics</span> <span class="pre">simulation',</span> <span class="pre">'mp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">a</span> <span class="pre">semi-direct</span> <span class="pre">algorithm',</span> <span class="pre">'pspw':</span> <span class="pre">'Pseudopotential</span> <span class="pre">plane-wave</span> <span class="pre">DFT</span> <span class="pre">for</span> <span class="pre">molecules</span> <span class="pre">and</span> <span class="pre">insulating</span> <span class="pre">solids</span> <span class="pre">using</span> <span class="pre">NWPW',</span> <span class="pre">'rimp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">the</span> <span class="pre">RI</span> <span class="pre">approximation',</span> <span class="pre">'scf':</span> <span class="pre">'Hartree-Fock',</span> <span class="pre">'selci':</span> <span class="pre">'Selected</span> <span class="pre">CI</span> <span class="pre">with</span> <span class="pre">perturbation</span> <span class="pre">correction',</span> <span class="pre">'sodft':</span> <span class="pre">'Spin-Orbit</span> <span class="pre">DFT',</span> <span class="pre">'tce':</span> <span class="pre">'Tensor</span> <span class="pre">Contraction</span> <span class="pre">Engine',</span> <span class="pre">'tddft':</span> <span class="pre">'Time</span> <span class="pre">Dependent</span> <span class="pre">DFT'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.theories" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -6863,7 +6912,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Utility functions for classical MD subpackage.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.add_conformer">
-<span class="sig-name descname"><span class="pre">add_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Molecule</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L181-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.add_conformer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tk.Molecule</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/openff.py#L181-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.add_conformer" title="Link to this definition"></a></dt>
 <dd><p>Add conformers to an OpenFF Molecule based on the provided geometry.</p>
 <p>If a geometry is provided, infers an OpenFF Molecule from it,
 finds an atom mapping between the inferred molecule and the
@@ -6893,7 +6942,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.assign_partial_charges">
-<span class="sig-name descname"><span class="pre">assign_partial_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L218-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.assign_partial_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assign_partial_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/openff.py#L218-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.assign_partial_charges" title="Link to this definition"></a></dt>
 <dd><p>Assign partial charges to an OpenFF Molecule.</p>
 <p>If partial charges are provided, assigns them to the molecule
 based on the atom mapping. If the molecule has only one atom,
@@ -6921,7 +6970,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.create_openff_mol">
-<span class="sig-name descname"><span class="pre">create_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'am1bcc'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L256-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.create_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">create_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'am1bcc'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/openff.py#L256-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.create_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Create an OpenFF Molecule from a SMILES string and optional geometry.</p>
 <p>Constructs an OpenFF Molecule from the provided SMILES
 string, adds conformers based on the provided geometry (if
@@ -6953,7 +7002,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.get_atom_map">
-<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inferred_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L123-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.get_atom_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inferred_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/openff.py#L123-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.get_atom_map" title="Link to this definition"></a></dt>
 <dd><p>Compute an atom mapping between two OpenFF Molecules.</p>
 <p>Attempts to find an isomorphism between the molecules, considering various matching
 criteria such as formal charges, stereochemistry, and bond orders. Returns the atom
@@ -6980,7 +7029,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.infer_openff_mol">
-<span class="sig-name descname"><span class="pre">infer_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L161-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.infer_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">infer_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/openff.py#L161-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.infer_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Infer an OpenFF Molecule from a Pymatgen Molecule.</p>
 <p>Constructs a MoleculeGraph from the Pymatgen Molecule using the OpenBabelNN local
 environment strategy and extends metal edges. Converts the resulting MoleculeGraph
@@ -7000,7 +7049,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.mol_graph_from_openff_mol">
-<span class="sig-name descname"><span class="pre">mol_graph_from_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L78-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_from_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mol_graph_from_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/openff.py#L78-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_from_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>This is designed to closely mirror the graph structure generated by tk.Molecule.to_networkx.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7017,7 +7066,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.mol_graph_to_openff_mol">
-<span class="sig-name descname"><span class="pre">mol_graph_to_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L27-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_to_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mol_graph_to_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/openff.py#L27-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_to_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Convert a Pymatgen MoleculeGraph to an OpenFF Molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7042,12 +7091,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and aims to work without requiring the explicit installation of the <cite>optimade-python-tools</cite>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.optimade.OptimadeStructureAdapter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptimadeStructureAdapter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/optimade.py#L106-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.optimade.OptimadeStructureAdapter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptimadeStructureAdapter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/optimade.py#L106-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.optimade.OptimadeStructureAdapter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Adapter serves as a bridge between OPTIMADE structures and pymatgen objects.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.optimade.OptimadeStructureAdapter.get_optimade_structure">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_optimade_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/optimade.py#L109-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.optimade.OptimadeStructureAdapter.get_optimade_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_optimade_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/optimade.py#L109-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.optimade.OptimadeStructureAdapter.get_optimade_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary in the OPTIMADE Structure format from a pymatgen structure or molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7064,7 +7113,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.optimade.OptimadeStructureAdapter.get_structure">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">resource</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/optimade.py#L152-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.optimade.OptimadeStructureAdapter.get_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">resource</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/optimade.py#L152-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.optimade.OptimadeStructureAdapter.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get pymatgen structure from an OPTIMADE structure resource.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7098,7 +7147,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Note that PACKMOL versions prior to 20.3.0 do not support paths with spaces.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolBoxGen">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolBoxGen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol_out.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdoutfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.stdout'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/packmol.py#L101-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolBoxGen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol_out.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdoutfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.stdout'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/packmol.py#L98-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>Generator for a Packmol InputSet that packs one or more molecules into a rectangular
 simulation box.</p>
@@ -7118,7 +7167,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolBoxGen.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.packmol.PackmolSet" title="pymatgen.io.packmol.PackmolSet"><span class="pre">PackmolSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/packmol.py#L135-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.packmol.PackmolSet" title="pymatgen.io.packmol.PackmolSet"><span class="pre">PackmolSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/packmol.py#L132-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate a Packmol InputSet for a set of molecules.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7160,7 +7209,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/packmol.py#L39-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/packmol.py#L39-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
 <p>InputSet for the PACKMOL software. This class defines several attributes related to.</p>
 <p>Instantiate an InputSet.</p>
@@ -7180,7 +7229,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/packmol.py#L90-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/packmol.py#L87-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Construct an InputSet from a directory of one or more files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7191,7 +7240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">30</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/packmol.py#L42-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">30</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/packmol.py#L42-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.run" title="Link to this definition"></a></dt>
 <dd><p>Run PACKMOL and write out the packed structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7217,7 +7266,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module for interfacing with phonopy, see <a class="reference external" href="https://atztogo.github.io/phonopy/">https://atztogo.github.io/phonopy/</a>.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.eigvec_to_eigdispl">
-<span class="sig-name descname"><span class="pre">eigvec_to_eigdispl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eig_vec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/phonopy.py#L85-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.eigvec_to_eigdispl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigvec_to_eigdispl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eig_vec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/phonopy.py#L85-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.eigvec_to_eigdispl" title="Link to this definition"></a></dt>
 <dd><p>Converts a single eigenvector to an eigendisplacement in the primitive cell
 according to the formula:</p>
 <blockquote>
@@ -7239,7 +7288,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_complete_ph_dos">
-<span class="sig-name descname"><span class="pre">get_complete_ph_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">partial_dos_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phonopy_yaml_path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/phonopy.py#L209-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_complete_ph_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_complete_ph_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">partial_dos_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phonopy_yaml_path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/phonopy.py#L209-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_complete_ph_dos" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen CompletePhononDos from a partial_dos.dat and
 phonopy.yaml files.
 The second is produced when generating a Dos and is needed to extract
@@ -7256,7 +7305,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_displaced_structures">
-<span class="sig-name descname"><span class="pre">get_displaced_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_disp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yaml_fname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L233-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_displaced_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_displaced_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_disp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yaml_fname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L233-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_displaced_structures" title="Link to this definition"></a></dt>
 <dd><p>Generate a set of symmetrically inequivalent displaced structures for
 phonon calculations.</p>
 <dl class="field-list simple">
@@ -7279,7 +7328,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_gruneisen_ph_bs_symm_line">
-<span class="sig-name descname"><span class="pre">get_gruneisen_ph_bs_symm_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/phonopy.py#L620-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gruneisen_ph_bs_symm_line" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gruneisen_ph_bs_symm_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/phonopy.py#L620-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gruneisen_ph_bs_symm_line" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen GruneisenPhononBandStructure from a band.yaml file.
 The labels will be extracted from the dictionary, if present.
 If the ‘eigenvector’ key is found the eigendisplacements will be
@@ -7308,7 +7357,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_gruneisenparameter">
-<span class="sig-name descname"><span class="pre">get_gruneisenparameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.gruneisen.GruneisenParameter" title="pymatgen.phonon.gruneisen.GruneisenParameter"><span class="pre">GruneisenParameter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/phonopy.py#L411-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gruneisenparameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gruneisenparameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.gruneisen.GruneisenParameter" title="pymatgen.phonon.gruneisen.GruneisenParameter"><span class="pre">GruneisenParameter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/phonopy.py#L411-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gruneisenparameter" title="Link to this definition"></a></dt>
 <dd><p>Get Gruneisen object from gruneisen.yaml file, as obtained from phonopy (Frequencies in THz!).
 The order is structure &gt; structure path &gt; structure from gruneisen dict.
 Newer versions of phonopy include the structure in the YAML file,
@@ -7329,7 +7378,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_gs_ph_bs_symm_line_from_dict">
-<span class="sig-name descname"><span class="pre">get_gs_ph_bs_symm_line_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"><span class="pre">GruneisenPhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/phonopy.py#L468-L597"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gs_ph_bs_symm_line_from_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gs_ph_bs_symm_line_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"><span class="pre">GruneisenPhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/phonopy.py#L468-L597"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gs_ph_bs_symm_line_from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen GruneisenPhononBandStructure object from the dictionary
 extracted by the gruneisen.yaml file produced by phonopy. The labels
 will be extracted from the dictionary, if present. If the ‘eigenvector’
@@ -7361,7 +7410,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_ph_bs_symm_line">
-<span class="sig-name descname"><span class="pre">get_ph_bs_symm_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/phonopy.py#L182-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_bs_symm_line" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ph_bs_symm_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/phonopy.py#L182-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_bs_symm_line" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen PhononBandStructure from a band.yaml file.
 The labels will be extracted from the dictionary, if present.
 If the ‘eigenvector’  key is found the eigendisplacements will be
@@ -7384,7 +7433,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_ph_bs_symm_line_from_dict">
-<span class="sig-name descname"><span class="pre">get_ph_bs_symm_line_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/phonopy.py#L106-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_bs_symm_line_from_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ph_bs_symm_line_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/phonopy.py#L106-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_bs_symm_line_from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen PhononBandStructure object from the dictionary
 extracted by the band.yaml file produced by phonopy. The labels
 will be extracted from the dictionary, if present. If the ‘eigenvector’
@@ -7415,7 +7464,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_ph_dos">
-<span class="sig-name descname"><span class="pre">get_ph_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">total_dos_path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/phonopy.py#L199-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ph_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">total_dos_path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/phonopy.py#L199-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_dos" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen PhononDos from a total_dos.dat file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7426,7 +7475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_band_structure_from_fc">
-<span class="sig-name descname"><span class="pre">get_phonon_band_structure_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><span class="pre">PhononBandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L339-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_from_fc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_band_structure_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><span class="pre">PhononBandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L339-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_from_fc" title="Link to this definition"></a></dt>
 <dd><p>Get a uniform phonon band structure from phonopy force constants.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7448,7 +7497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc">
-<span class="sig-name descname"><span class="pre">get_phonon_band_structure_symm_line_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L370-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_band_structure_symm_line_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L370-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc" title="Link to this definition"></a></dt>
 <dd><p>Get a phonon band structure along a high symmetry path from phonopy force
 constants.</p>
 <dl class="field-list simple">
@@ -7472,7 +7521,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_dos_from_fc">
-<span class="sig-name descname"><span class="pre">get_phonon_dos_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dos_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.dos.CompletePhononDos" title="pymatgen.phonon.dos.CompletePhononDos"><span class="pre">CompletePhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L290-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_dos_from_fc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_dos_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dos_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.dos.CompletePhononDos" title="pymatgen.phonon.dos.CompletePhononDos"><span class="pre">CompletePhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L290-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_dos_from_fc" title="Link to this definition"></a></dt>
 <dd><p>Get a projected phonon density of states from phonopy force constants.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7495,7 +7544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonopy_structure">
-<span class="sig-name descname"><span class="pre">get_phonopy_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">PhonopyAtoms</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonopy_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonopy_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonopy_structure" title="Link to this definition"></a></dt>
 <dd><p>Convert a pymatgen Structure object to a PhonopyAtoms object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7506,7 +7555,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_pmg_structure">
-<span class="sig-name descname"><span class="pre">get_pmg_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phonopy_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PhonopyAtoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L25-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_pmg_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pmg_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phonopy_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L25-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_pmg_structure" title="Link to this definition"></a></dt>
 <dd><p>Convert a PhonopyAtoms object to pymatgen Structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7517,7 +7566,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_structure_from_dict">
-<span class="sig-name descname"><span class="pre">get_structure_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/phonopy.py#L60-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_structure_from_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/phonopy.py#L60-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_structure_from_dict" title="Link to this definition"></a></dt>
 <dd><p>Extracts a structure from the dictionary extracted from the output
 files of phonopy like phonopy.yaml or band.yaml.
 Adds “phonopy_masses” in the site_properties of the structures.
@@ -7526,7 +7575,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_thermal_displacement_matrices">
-<span class="sig-name descname"><span class="pre">get_thermal_displacement_matrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacements_yaml</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'thermal_displacement_matrices.yaml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POSCAR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/phonopy.py#L643-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_thermal_displacement_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_thermal_displacement_matrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacements_yaml</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'thermal_displacement_matrices.yaml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POSCAR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/phonopy.py#L643-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_thermal_displacement_matrices" title="Link to this definition"></a></dt>
 <dd><p>Read “thermal_displacement_matrices.yaml” from phonopy and return a list of
 ThermalDisplacementMatrices objects.</p>
 <dl class="field-list simple">
@@ -7548,7 +7597,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Write Prismatic (<a class="reference external" href="https://prism-em.com">https://prism-em.com</a>) input files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.prismatic.Prismatic">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Prismatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Generated</span> <span class="pre">by</span> <span class="pre">pymatgen'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/prismatic.py#L11-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.prismatic.Prismatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Prismatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Generated</span> <span class="pre">by</span> <span class="pre">pymatgen'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/prismatic.py#L11-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.prismatic.Prismatic" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Write Prismatic (<a class="reference external" href="https://prism-em.com">https://prism-em.com</a>) input files.
 This is designed for STEM image simulation.</p>
@@ -7562,7 +7611,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.prismatic.Prismatic.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/prismatic.py#L25-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.prismatic.Prismatic.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/prismatic.py#L25-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.prismatic.Prismatic.to_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p><dl class="simple">
@@ -7585,7 +7634,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements input and output processing from PWSCF.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'automatic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L22-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'automatic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L22-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Base input file class. Right now, only supports no symmetry and is
 very basic.</p>
@@ -7629,7 +7678,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L216-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L216-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a dictionary representation of a PWInput object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7640,7 +7689,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L233-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L233-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Load a PWInput object from a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7654,7 +7703,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L267-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L267-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads an PWInput object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7668,7 +7717,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L281-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L281-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads an PWInput object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7682,7 +7731,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.proc_val">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L427-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.proc_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L427-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.proc_val" title="Link to this definition"></a></dt>
 <dd><p>Static helper method to convert PWINPUT parameters to proper type, e.g.
 integers, floats, etc.</p>
 <dl class="field-list simple">
@@ -7697,7 +7746,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L258-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L258-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the PWSCF input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7710,14 +7759,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L567-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L567-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseException</span></code></p>
 <p>Error for PWInput.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L571-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L571-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parser for PWSCF output file.</p>
 <dl class="field-list simple">
@@ -7727,13 +7776,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.final_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.final_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.final_energy" title="Link to this definition"></a></dt>
 <dd><p>The final energy from the PW output.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.get_celldm">
-<span class="sig-name descname"><span class="pre">get_celldm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L636-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.get_celldm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_celldm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L636-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.get_celldm" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>idx</strong> (<em>int</em>) – index.</p>
@@ -7746,18 +7795,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.lattice_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.lattice_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.lattice_type" title="Link to this definition"></a></dt>
 <dd><p>The lattice type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.patterns">
-<span class="sig-name descname"><span class="pre">patterns</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'celldm1':</span> <span class="pre">'celldm\\(1\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm2':</span> <span class="pre">'celldm\\(2\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm3':</span> <span class="pre">'celldm\\(3\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm4':</span> <span class="pre">'celldm\\(4\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm5':</span> <span class="pre">'celldm\\(5\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm6':</span> <span class="pre">'celldm\\(6\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'ecut':</span> <span class="pre">'kinetic\\-energy</span> <span class="pre">cutoff\\s+=\\s+([\\d\\.\\-]+)\\s+Ry',</span> <span class="pre">'energies':</span> <span class="pre">'total</span> <span class="pre">energy\\s+=\\s+([\\d\\.\\-]+)\\sRy',</span> <span class="pre">'lattice_type':</span> <span class="pre">'bravais\\-lattice</span> <span class="pre">index\\s+=\\s+(\\d+)',</span> <span class="pre">'nkpts':</span> <span class="pre">'number</span> <span class="pre">of</span> <span class="pre">k</span> <span class="pre">points=\\s+([\\d]+)'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.patterns" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">patterns</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'celldm1':</span> <span class="pre">'celldm\\(1\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm2':</span> <span class="pre">'celldm\\(2\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm3':</span> <span class="pre">'celldm\\(3\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm4':</span> <span class="pre">'celldm\\(4\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm5':</span> <span class="pre">'celldm\\(5\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm6':</span> <span class="pre">'celldm\\(6\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'ecut':</span> <span class="pre">'kinetic\\-energy</span> <span class="pre">cutoff\\s+=\\s+([\\d\\.\\-]+)\\s+Ry',</span> <span class="pre">'energies':</span> <span class="pre">'total</span> <span class="pre">energy\\s+=\\s+([\\d\\.\\-]+)\\sRy',</span> <span class="pre">'lattice_type':</span> <span class="pre">'bravais\\-lattice</span> <span class="pre">index\\s+=\\s+(\\d+)',</span> <span class="pre">'nkpts':</span> <span class="pre">'number</span> <span class="pre">of</span> <span class="pre">k</span> <span class="pre">points=\\s+([\\d]+)'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.patterns" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.read_pattern">
-<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L603-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.read_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwscf.py#L603-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.read_pattern" title="Link to this definition"></a></dt>
 <dd><p>General pattern reading. Uses monty’s regrep method. Takes the same
 arguments.</p>
 <dl class="field-list simple">
@@ -7799,7 +7848,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 REM entries.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AirssProvider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">res</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.Res" title="pymatgen.io.res.Res"><span class="pre">Res</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L392-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AirssProvider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">res</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.Res" title="pymatgen.io.res.Res"><span class="pre">Res</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L392-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.res.ResProvider" title="pymatgen.io.res.ResProvider"><code class="xref py py-class docutils literal notranslate"><span class="pre">ResProvider</span></code></a></p>
 <p>Provides access to the res file as does ResProvider. This class additionally provides
 access to fields in the TITL entry and various other fields found in the REM entries
@@ -7819,7 +7868,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>The <a class="reference internal" href="#pymatgen.io.res.AirssProvider.from_str" title="pymatgen.io.res.AirssProvider.from_str"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_str()</span></code></a> and <a class="reference internal" href="#pymatgen.io.res.AirssProvider.from_file" title="pymatgen.io.res.AirssProvider.from_file"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_file()</span></code></a> methods should be used instead of constructing this directly.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.appearances">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">appearances</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.appearances" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">appearances</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.appearances" title="Link to this definition"></a></dt>
 <dd><p>This is sometimes the number of times a structure was found in an AIRSS search.
 Using the cryan tool that comes with AIRSS may be a better approach than relying
 on this property.</p>
@@ -7827,37 +7876,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L620-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L620-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get dict with title fields, structure and rems of this AirssProvider.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.energy" title="Link to this definition"></a></dt>
 <dd><p>Energy of the structure. With CASTEP, this is usually the enthalpy and is in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.entry">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.entry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.entry" title="Link to this definition"></a></dt>
 <dd><p>This res file as a ComputedStructureEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L430-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L430-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.from_file" title="Link to this definition"></a></dt>
 <dd><p>Construct a Provider from a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L425-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L425-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.from_str" title="Link to this definition"></a></dt>
 <dd><p>Construct a Provider from a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_airss_version">
-<span class="sig-name descname"><span class="pre">get_airss_version</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">date</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L528-L541"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_airss_version" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_airss_version</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">date</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L528-L541"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_airss_version" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the version of AIRSS that was used along with the build date (not compile date).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7868,7 +7917,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_castep_version">
-<span class="sig-name descname"><span class="pre">get_castep_version</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L467-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_castep_version" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_castep_version</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L467-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_castep_version" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the version of CASTEP that the res file was computed with from the REM entries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7879,7 +7928,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_cut_grid_gmax_fsbc">
-<span class="sig-name descname"><span class="pre">get_cut_grid_gmax_fsbc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L495-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_cut_grid_gmax_fsbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cut_grid_gmax_fsbc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L495-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_cut_grid_gmax_fsbc" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the cut-off energy, grid scale, Gmax, and finite basis set correction setting
 from the REM entries.</p>
 <dl class="field-list simple">
@@ -7894,7 +7943,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_func_rel_disp">
-<span class="sig-name descname"><span class="pre">get_func_rel_disp</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L481-L493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_func_rel_disp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_func_rel_disp</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L481-L493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_func_rel_disp" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the functional, relativity scheme, and dispersion correction from the REM entries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7908,7 +7957,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_mpgrid_offset_nkpts_spacing">
-<span class="sig-name descname"><span class="pre">get_mpgrid_offset_nkpts_spacing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L510-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_mpgrid_offset_nkpts_spacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mpgrid_offset_nkpts_spacing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L510-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_mpgrid_offset_nkpts_spacing" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the MP grid, the grid offsets, number of kpoints, and maximum kpoint spacing.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7922,7 +7971,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_pspots">
-<span class="sig-name descname"><span class="pre">get_pspots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L552-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_pspots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pspots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L552-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_pspots" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the OTFG pseudopotential string that can be used to generate the
 pseudopotentials used in the calculation.</p>
 <dl class="field-list simple">
@@ -7934,7 +7983,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_run_start_info">
-<span class="sig-name descname"><span class="pre">get_run_start_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">date</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L452-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_run_start_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_run_start_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">date</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L452-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_run_start_info" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the run start date and the path it was started in from the REM entries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7948,38 +7997,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.integrated_absolute_spin_density">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">integrated_absolute_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.integrated_absolute_spin_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">integrated_absolute_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.integrated_absolute_spin_density" title="Link to this definition"></a></dt>
 <dd><p>Corresponds to the last <code class="docutils literal notranslate"><span class="pre">Integrated</span> <span class="pre">|Spin</span> <span class="pre">Density|</span></code> in the CASTEP file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.integrated_spin_density">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">integrated_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.integrated_spin_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">integrated_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.integrated_spin_density" title="Link to this definition"></a></dt>
 <dd><p>Corresponds to the last <code class="docutils literal notranslate"><span class="pre">Integrated</span> <span class="pre">Spin</span> <span class="pre">Density</span></code> in the CASTEP file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.pressure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pressure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.pressure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pressure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.pressure" title="Link to this definition"></a></dt>
 <dd><p>Pressure for the run. This is in GPa if CASTEP was used.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.seed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">seed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.seed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">seed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.seed" title="Link to this definition"></a></dt>
 <dd><p>The seed name, typically also the name of the res file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.spacegroup_label">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spacegroup_label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.spacegroup_label" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spacegroup_label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.spacegroup_label" title="Link to this definition"></a></dt>
 <dd><p>The Hermann-Mauguin notation of the spacegroup with ascii characters.
 So no. 225 would be Fm-3m, and no. 194 would be P6_3/mmc.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.volume" title="Link to this definition"></a></dt>
 <dd><p>Volume of the structure. This is in cubic Angstroms if CASTEP was used.</p>
 </dd></dl>
 
@@ -7987,152 +8036,152 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AirssTITL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated_spin_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated_absolute_spin_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">appearances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'int'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L35-L51"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AirssTITL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated_spin_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated_absolute_spin_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">appearances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'int'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L35-L51"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.appearances">
-<span class="sig-name descname"><span class="pre">appearances</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.appearances" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">appearances</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.appearances" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.energy">
-<span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.energy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.integrated_absolute_spin_density">
-<span class="sig-name descname"><span class="pre">integrated_absolute_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.integrated_absolute_spin_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">integrated_absolute_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.integrated_absolute_spin_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.integrated_spin_density">
-<span class="sig-name descname"><span class="pre">integrated_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.integrated_spin_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">integrated_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.integrated_spin_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.pressure">
-<span class="sig-name descname"><span class="pre">pressure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.pressure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pressure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.pressure" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.seed">
-<span class="sig-name descname"><span class="pre">seed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.seed" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.seed" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.spacegroup_label">
-<span class="sig-name descname"><span class="pre">spacegroup_label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.spacegroup_label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spacegroup_label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.spacegroup_label" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.volume">
-<span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.volume" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.volume" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie_num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'int'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'Vector3D'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float</span> <span class="pre">|</span> <span class="pre">None'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L71-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie_num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'int'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'Vector3D'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float</span> <span class="pre">|</span> <span class="pre">None'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L71-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion.occupancy">
-<span class="sig-name descname"><span class="pre">occupancy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.occupancy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">occupancy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.occupancy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion.pos">
-<span class="sig-name descname"><span class="pre">pos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.pos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.pos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion.specie">
-<span class="sig-name descname"><span class="pre">specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.specie" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.specie" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion.specie_num">
-<span class="sig-name descname"><span class="pre">specie_num</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.specie_num" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">specie_num</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.specie_num" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion.spin">
-<span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.spin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.Res">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Res</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">TITL</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.AirssTITL" title="pymatgen.io.res.AirssTITL"><span class="pre">AirssTITL</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">REMS</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">CELL</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.ResCELL" title="pymatgen.io.res.ResCELL"><span class="pre">ResCELL</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">SFAC</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.ResSFAC" title="pymatgen.io.res.ResSFAC"><span class="pre">ResSFAC</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L99-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Res</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">TITL</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.AirssTITL" title="pymatgen.io.res.AirssTITL"><span class="pre">AirssTITL</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">REMS</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">CELL</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.ResCELL" title="pymatgen.io.res.ResCELL"><span class="pre">ResCELL</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">SFAC</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.ResSFAC" title="pymatgen.io.res.ResSFAC"><span class="pre">ResSFAC</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L99-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Representation for the data in a res file.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Res.CELL">
-<span class="sig-name descname"><span class="pre">CELL</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.ResCELL" title="pymatgen.io.res.ResCELL"><span class="pre">ResCELL</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.CELL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CELL</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.ResCELL" title="pymatgen.io.res.ResCELL"><span class="pre">ResCELL</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.CELL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Res.REMS">
-<span class="sig-name descname"><span class="pre">REMS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.REMS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">REMS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.REMS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Res.SFAC">
-<span class="sig-name descname"><span class="pre">SFAC</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.ResSFAC" title="pymatgen.io.res.ResSFAC"><span class="pre">ResSFAC</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.SFAC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SFAC</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.ResSFAC" title="pymatgen.io.res.ResSFAC"><span class="pre">ResSFAC</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.SFAC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Res.TITL">
-<span class="sig-name descname"><span class="pre">TITL</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.AirssTITL" title="pymatgen.io.res.AirssTITL"><span class="pre">AirssTITL</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.TITL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">TITL</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.AirssTITL" title="pymatgen.io.res.AirssTITL"><span class="pre">AirssTITL</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.TITL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResCELL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unknown_field_1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L54-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResCELL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unknown_field_1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L54-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.a">
-<span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.a" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.a" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.alpha">
-<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.alpha" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.alpha" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.b">
-<span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.b" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.b" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.beta">
-<span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.beta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.beta" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.c">
-<span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.c" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.c" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.gamma">
-<span class="sig-name descname"><span class="pre">gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.gamma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.unknown_field_1">
-<span class="sig-name descname"><span class="pre">unknown_field_1</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.unknown_field_1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unknown_field_1</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.unknown_field_1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L122-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L122-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ValueError</span></code></p>
 <p>This exception indicates a problem was encountered while trying to retrieve a value or
 perform an action that a provider for the res file does not support.</p>
@@ -8140,7 +8189,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResIO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L627-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResIO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L627-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Convenience methods for converting a Structure or ComputedStructureEntry
 to/from a string or file in the res format as used by AIRSS.</p>
@@ -8153,49 +8202,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 a Structure. Attempting to get an Entry will raise a ResError.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L666-L669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L666-L669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_from_file" title="Link to this definition"></a></dt>
 <dd><p>Produce a pymatgen ComputedStructureEntry from a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L661-L664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L661-L664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_from_str" title="Link to this definition"></a></dt>
 <dd><p>Produce a pymatgen ComputedStructureEntry from contents of a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_to_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L676-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_to_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L676-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_to_file" title="Link to this definition"></a></dt>
 <dd><p>Write a pymatgen ComputedStructureEntry to a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_to_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L671-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_to_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L671-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_to_str" title="Link to this definition"></a></dt>
 <dd><p>Produce the contents of a res file from a pymatgen ComputedStructureEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L646-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L646-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_from_file" title="Link to this definition"></a></dt>
 <dd><p>Produces a pymatgen Structure from a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L641-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L641-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_from_str" title="Link to this definition"></a></dt>
 <dd><p>Produces a pymatgen Structure from contents of a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_to_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L656-L659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_to_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L656-L659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_to_file" title="Link to this definition"></a></dt>
 <dd><p>Write a pymatgen Structure to a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_to_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L651-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_to_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L651-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_to_str" title="Link to this definition"></a></dt>
 <dd><p>Produce the contents of a res file from a pymatgen Structure.</p>
 </dd></dl>
 
@@ -8203,57 +8252,57 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L118-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L118-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>This exception indicates a problem was encountered during parsing due to unexpected formatting.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResParser">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L129-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResParser" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L129-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResParser" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parser for the ShelX res file.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResProvider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">res</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.Res" title="pymatgen.io.res.Res"><span class="pre">Res</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L342-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResProvider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">res</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.Res" title="pymatgen.io.res.Res"><span class="pre">Res</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L342-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Access elements of the RES file as familiar pymatgen objects.</p>
 <p>The <a class="reference internal" href="#pymatgen.io.res.ResProvider.from_str" title="pymatgen.io.res.ResProvider.from_str"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_str()</span></code></a> and <a class="reference internal" href="#pymatgen.io.res.ResProvider.from_file" title="pymatgen.io.res.ResProvider.from_file"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_file()</span></code></a> methods should be used instead of constructing this directly.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L361-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L361-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.from_file" title="Link to this definition"></a></dt>
 <dd><p>Construct a Provider from a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L356-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L356-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.from_str" title="Link to this definition"></a></dt>
 <dd><p>Construct a Provider from a string.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.lattice" title="Link to this definition"></a></dt>
 <dd><p>Construct a Lattice from the res file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.rems">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rems</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.rems" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rems</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.rems" title="Link to this definition"></a></dt>
 <dd><p>The full list of REM entries contained within the res file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.sites" title="Link to this definition"></a></dt>
 <dd><p>Construct a list of PeriodicSites from the res file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.structure" title="Link to this definition"></a></dt>
 <dd><p>Construct a Structure from the res file.</p>
 </dd></dl>
 
@@ -8261,35 +8310,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResSFAC">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResSFAC</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'list[str]'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'list[Ion]'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L88-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResSFAC</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'list[str]'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'list[Ion]'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L88-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResSFAC.ions">
-<span class="sig-name descname"><span class="pre">ions</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.res.Ion" title="pymatgen.io.res.Ion"><span class="pre">Ion</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC.ions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ions</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.res.Ion" title="pymatgen.io.res.Ion"><span class="pre">Ion</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC.ions" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResSFAC.species">
-<span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC.species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC.species" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResWriter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResWriter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L257-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResWriter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L257-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class provides a means to write a Structure or ComputedStructureEntry to a res file.</p>
 <p>This class can be constructed from either a pymatgen Structure or ComputedStructureEntry object.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResWriter.string">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter.string" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter.string" title="Link to this definition"></a></dt>
 <dd><p>The contents of the res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResWriter.write">
-<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/res.py#L336-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter.write" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/res.py#L336-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter.write" title="Link to this definition"></a></dt>
 <dd><p>Write the res data to a file.</p>
 </dd></dl>
 
@@ -8301,7 +8350,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements reading and writing of ShengBTE CONTROL files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Control</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/shengbte.py#L32-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Control</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/shengbte.py#L32-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
 <p>Read, update, and write ShengBTE CONTROL files.
 See <a class="reference external" href="https://bitbucket.org/sousaw/shengbte/src/master/">https://bitbucket.org/sousaw/shengbte/src/master/</a> for more
@@ -8337,33 +8386,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.allocations_keys">
-<span class="sig-name descname"><span class="pre">allocations_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'norientations')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.allocations_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allocations_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'norientations')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.allocations_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/shengbte.py#L268-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/shengbte.py#L268-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.crystal_keys">
-<span class="sig-name descname"><span class="pre">crystal_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lfactor',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'masses',</span> <span class="pre">'gfactors',</span> <span class="pre">'epsilon',</span> <span class="pre">'born',</span> <span class="pre">'scell',</span> <span class="pre">'orientations')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.crystal_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">crystal_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lfactor',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'masses',</span> <span class="pre">'gfactors',</span> <span class="pre">'epsilon',</span> <span class="pre">'born',</span> <span class="pre">'scell',</span> <span class="pre">'orientations')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.crystal_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.data_keys">
-<span class="sig-name descname"><span class="pre">data_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'scell')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.data_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'scell')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.data_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.flags_keys">
-<span class="sig-name descname"><span class="pre">flags_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nonanalytic',</span> <span class="pre">'convergence',</span> <span class="pre">'isotopes',</span> <span class="pre">'autoisotopes',</span> <span class="pre">'nanowires',</span> <span class="pre">'onlyharmonic',</span> <span class="pre">'espresso')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.flags_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">flags_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nonanalytic',</span> <span class="pre">'convergence',</span> <span class="pre">'isotopes',</span> <span class="pre">'autoisotopes',</span> <span class="pre">'nanowires',</span> <span class="pre">'onlyharmonic',</span> <span class="pre">'espresso')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.flags_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">control_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/shengbte.py#L158-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">control_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/shengbte.py#L158-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Write a CONTROL file from a Python dictionary. Description and default
 parameters can be found at
 <a class="reference external" href="https://bitbucket.org/sousaw/shengbte/src/master/">https://bitbucket.org/sousaw/shengbte/src/master/</a>.
@@ -8378,7 +8427,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L131-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L131-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a CONTROL namelist file and output a ‘Control’ object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8392,7 +8441,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50000</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/shengbte.py#L204-L241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50000</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/shengbte.py#L204-L241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a ShengBTE control object from a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8412,7 +8461,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.get_structure">
-<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/shengbte.py#L243-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.get_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/shengbte.py#L243-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a pymatgen Structure from a ShengBTE control object.</p>
 <p>The control object must have the “lattvec”, “types”, “elements”, and
 “positions” settings otherwise an error will be thrown.</p>
@@ -8425,17 +8474,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.params_keys">
-<span class="sig-name descname"><span class="pre">params_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('t',</span> <span class="pre">'t_min',</span> <span class="pre">'t_max',</span> <span class="pre">'t_step',</span> <span class="pre">'omega_max',</span> <span class="pre">'scalebroad',</span> <span class="pre">'rmin',</span> <span class="pre">'rmax',</span> <span class="pre">'dr',</span> <span class="pre">'maxiter',</span> <span class="pre">'nticks',</span> <span class="pre">'eps')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.params_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">params_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('t',</span> <span class="pre">'t_min',</span> <span class="pre">'t_max',</span> <span class="pre">'t_step',</span> <span class="pre">'omega_max',</span> <span class="pre">'scalebroad',</span> <span class="pre">'rmin',</span> <span class="pre">'rmax',</span> <span class="pre">'dr',</span> <span class="pre">'maxiter',</span> <span class="pre">'nticks',</span> <span class="pre">'eps')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.params_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.required_params">
-<span class="sig-name descname"><span class="pre">required_params</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'scell')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.required_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">required_params</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'scell')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.required_params" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.to_file">
-<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CONTROL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L171-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CONTROL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L171-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.to_file" title="Link to this definition"></a></dt>
 <dd><p>Write ShengBTE CONTROL file from ‘Control’ object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8453,7 +8502,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 used to facilitate writing large numbers of input files based on a template.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.template.TemplateInputGen">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemplateInputGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/template.py#L24-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemplateInputGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/template.py#L24-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>Concrete implementation of InputGenerator that is based on a single template input
 file with variables.</p>
@@ -8462,7 +8511,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 classes.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.template.TemplateInputGen.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'input.txt'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/template.py#L34-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'input.txt'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/template.py#L34-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen.get_input_set" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -8486,12 +8535,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Modules for working with wannier90 input and output.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ik</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/wannier90.py#L24-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ik</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/wannier90.py#L24-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Object representing the data in a UNK file.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.ik">
-<span class="sig-name descname"><span class="pre">ik</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.ik" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ik</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.ik" title="Link to this definition"></a></dt>
 <dd><p>Index of kpoint for this file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8502,7 +8551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.data" title="Link to this definition"></a></dt>
 <dd><p>Numpy array that contains the wavefunction data in the UNK file.
 The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and (nbnd, 2, ngx, ngy, ngz)
 for noncollinear calculations.</p>
@@ -8515,7 +8564,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.is_noncollinear">
-<span class="sig-name descname"><span class="pre">is_noncollinear</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.is_noncollinear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_noncollinear</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.is_noncollinear" title="Link to this definition"></a></dt>
 <dd><p>True if data is from a noncollinear calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8526,7 +8575,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.nbnd">
-<span class="sig-name descname"><span class="pre">nbnd</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.nbnd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbnd</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.nbnd" title="Link to this definition"></a></dt>
 <dd><p>Number of bands in data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8537,7 +8586,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.ng">
-<span class="sig-name descname"><span class="pre">ng</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.ng" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ng</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.ng" title="Link to this definition"></a></dt>
 <dd><p>Sequence of three integers that correspond to the grid size of the given data.
 The definition is ng = (ngx, ngy, ngz).</p>
 <dl class="field-list simple">
@@ -8559,7 +8608,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="id4">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd><p>contains the wavefunction data in the UNK file.
 The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and
 (nbnd, 2, ngx, ngy, ngz) for noncollinear calculations.</p>
@@ -8572,7 +8621,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/wannier90.py#L92-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/wannier90.py#L92-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads the UNK data from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8586,27 +8635,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">ik</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ik</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">is_noncollinear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_noncollinear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">nbnd</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbnd</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">ng</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ng</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/wannier90.py#L129-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/wannier90.py#L129-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the UNK file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8625,7 +8674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Support for reading XCrysDen files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.xcrysden.XSF">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XSF</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xcrysden.py#L18-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XSF</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xcrysden.py#L18-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parse XCrysden files.</p>
 <dl class="field-list simple">
@@ -8635,7 +8684,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xcrysden.XSF.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls_</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xcrysden.py#L61-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls_</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xcrysden.py#L61-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize a <cite>Structure</cite> object from a string with data in XSF format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8669,7 +8718,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xcrysden.XSF.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xcrysden.py#L28-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xcrysden.py#L28-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF.to_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string with the structure in XSF format
 See <a class="reference external" href="http://www.xcrysden.org/doc/XSF.html">http://www.xcrysden.org/doc/XSF.html</a>.</p>
 <dl class="field-list simple">
@@ -8692,7 +8741,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 that employed core-shell models.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.xr.Xr">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xr.py#L35-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xr.py#L35-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>For working with XR files.</p>
 <dl class="field-list simple">
@@ -8702,7 +8751,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xr.Xr.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_cores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xr.py#L141-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_cores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xr.py#L141-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads an xr-formatted file to create an Xr object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8731,7 +8780,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xr.Xr.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_cores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xr.py#L75-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_cores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xr.py#L75-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates an Xr object from a string representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8760,7 +8809,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xr.Xr.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xr.py#L66-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xr.py#L66-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write out an xr file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8777,7 +8826,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module implementing an XYZ file object class.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XYZ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xyz.py#L22-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XYZ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xyz.py#L22-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Basic class for importing and exporting Molecules or Structures in XYZ
 format.</p>
@@ -8798,13 +8847,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.all_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/xyz.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.all_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/xyz.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.all_molecules" title="Link to this definition"></a></dt>
 <dd><p>All the frames of molecule associated with this XYZ.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.as_dataframe">
-<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xyz.py#L117-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.as_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xyz.py#L117-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.as_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Generate a coordinates data frame with columns: atom, x, y, and z
 In case of multiple frame XYZ, returns the last frame.</p>
 <dl class="field-list simple">
@@ -8816,7 +8865,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xyz.py#L103-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xyz.py#L103-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates XYZ object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8830,7 +8879,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xyz.py#L78-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xyz.py#L78-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates XYZ object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8844,14 +8893,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.molecule">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/xyz.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/xyz.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.molecule" title="Link to this definition"></a></dt>
 <dd><p>Molecule associated with this XYZ. In case of multi-frame
 XYZ, returns the last frame.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xyz.py#L148-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xyz.py#L148-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write XYZ file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8891,7 +8940,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 </section>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoCssr">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZeoCssr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/zeopp.py#L62-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZeoCssr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/zeopp.py#L62-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cssr.Cssr" title="pymatgen.io.cssr.Cssr"><code class="xref py py-class docutils literal notranslate"><span class="pre">Cssr</span></code></a></p>
 <p>ZeoCssr adds extra fields to CSSR sites to conform with Zeo++
 input CSSR format. The coordinate system is rotated from xyz to zyx.
@@ -8904,7 +8953,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoCssr.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/zeopp.py#L138-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/zeopp.py#L138-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads a CSSR file to a ZeoCssr object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8918,7 +8967,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoCssr.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/zeopp.py#L100-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/zeopp.py#L100-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads a string representation to a ZeoCssr object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8934,7 +8983,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoVoronoiXYZ">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZeoVoronoiXYZ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/zeopp.py#L153-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZeoVoronoiXYZ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/zeopp.py#L153-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.xyz.XYZ" title="pymatgen.io.xyz.XYZ"><code class="xref py py-class docutils literal notranslate"><span class="pre">XYZ</span></code></a></p>
 <p>Read Voronoi Nodes from XYZ file written by Zeo++.
 The sites have an additional column representing the voronoi node radius.
@@ -8946,7 +8995,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoVoronoiXYZ.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/zeopp.py#L192-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/zeopp.py#L192-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates XYZ object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8960,7 +9009,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoVoronoiXYZ.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/zeopp.py#L166-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/zeopp.py#L166-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates Zeo++ Voronoi XYZ object from a string.
 from_string method of XYZ class is being redefined.</p>
 <dl class="field-list simple">
@@ -8977,7 +9026,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.get_free_sphere_params">
-<span class="sig-name descname"><span class="pre">get_free_sphere_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L367-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_free_sphere_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_free_sphere_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L367-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_free_sphere_params" title="Link to this definition"></a></dt>
 <dd><p>Analyze the void space in the input structure using voronoi decomposition
 Calls Zeo++ for Voronoi decomposition.</p>
 <dl class="field-list simple">
@@ -9003,7 +9052,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.get_high_accuracy_voronoi_nodes">
-<span class="sig-name descname"><span class="pre">get_high_accuracy_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/zeopp.py#L309-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_high_accuracy_voronoi_nodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_high_accuracy_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/zeopp.py#L309-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_high_accuracy_voronoi_nodes" title="Link to this definition"></a></dt>
 <dd><p>Analyze the void space in the input structure using high accuracy
 voronoi decomposition.
 Calls Zeo++ for Voronoi decomposition.</p>
@@ -9030,7 +9079,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.get_voronoi_nodes">
-<span class="sig-name descname"><span class="pre">get_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L219-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_voronoi_nodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L219-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_voronoi_nodes" title="Link to this definition"></a></dt>
 <dd><p>Analyze the void space in the input structure using voronoi decomposition
 Calls Zeo++ for Voronoi decomposition.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.io.lammps.html b/docs/pymatgen.io.lammps.html
index ca69c63af44..3703d1e2a21 100644
--- a/docs/pymatgen.io.lammps.html
+++ b/docs/pymatgen.io.lammps.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.lammps package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.lammps package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.lammps.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -239,7 +241,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CombinedData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_of_molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1266-L1573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CombinedData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_of_molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1266-L1573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><code class="xref py py-class docutils literal notranslate"><span class="pre">LammpsData</span></code></a></p>
 <p>Object for a collective set of data for a series of LAMMPS data file.
 velocities not yet implemented.</p>
@@ -260,7 +262,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.as_lammpsdata">
-<span class="sig-name descname"><span class="pre">as_lammpsdata</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1548-L1573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.as_lammpsdata" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_lammpsdata</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1548-L1573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.as_lammpsdata" title="Link to this definition"></a></dt>
 <dd><p>Convert a CombinedData object to a LammpsData object. attributes are deep-copied.</p>
 <p>box (LammpsBox): Simulation box.
 force_fieldct (dict): Data for force field sections. Optional</p>
@@ -278,7 +280,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.disassemble">
-<span class="sig-name descname"><span class="pre">disassemble</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guess_element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1380-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.disassemble" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">disassemble</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guess_element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1380-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.disassemble" title="Link to this definition"></a></dt>
 <dd><p>Breaks down each LammpsData in CombinedData to building blocks
 (LammpsBox, ForceField and a series of Topology).
 RESTRICTIONS APPLIED:
@@ -321,13 +323,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.from_ff_and_topologies">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_ff_and_topologies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1421-L1424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_ff_and_topologies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_ff_and_topologies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1421-L1424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_ff_and_topologies" title="Link to this definition"></a></dt>
 <dd><p>Unsupported constructor for CombinedData objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.from_files">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordinate_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1453-L1480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_files" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordinate_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1453-L1480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_files" title="Link to this definition"></a></dt>
 <dd><p>Constructor that parse a series of data file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -343,7 +345,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.from_lammpsdata">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_lammpsdata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pd.DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1482-L1513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_lammpsdata" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_lammpsdata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pd.DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1482-L1513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_lammpsdata" title="Link to this definition"></a></dt>
 <dd><p>Constructor that can infer atom_style.
 The input LammpsData objects are used non-destructively.</p>
 <dl class="field-list simple">
@@ -363,13 +365,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1426-L1429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1426-L1429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Unsupported constructor for CombinedData objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hybrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1515-L1546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hybrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1515-L1546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get the string representation of CombinedData, essentially
 the string to be written to a file. Combination info is included
 as a comment. For single molecule ID data, the info format is:</p>
@@ -408,7 +410,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.parse_xyz">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_xyz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1431-L1451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.parse_xyz" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_xyz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1431-L1451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.parse_xyz" title="Link to this definition"></a></dt>
 <dd><p>Load xyz file generated from packmol (for those who find it hard to install openbabel).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -419,7 +421,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.structure" title="Link to this definition"></a></dt>
 <dd><p>Exports a periodic structure object representing the simulation
 box.</p>
 <dl class="field-list simple">
@@ -433,12 +435,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceField</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mass_info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nonbond_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topo_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1060-L1263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceField</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mass_info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nonbond_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topo_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1060-L1263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Class carrying most data in masses and force field sections.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.masses">
-<span class="sig-name descname"><span class="pre">masses</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.masses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">masses</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.masses" title="Link to this definition"></a></dt>
 <dd><p>DataFrame for masses section.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -449,7 +451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.force_fieldct">
-<span class="sig-name descname"><span class="pre">force_fieldct</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.force_fieldct" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">force_fieldct</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.force_fieldct" title="Link to this definition"></a></dt>
 <dd><p>Force field section keywords (keys) and
 data (values) as DataFrames.</p>
 <dl class="field-list simple">
@@ -461,7 +463,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.maps">
-<span class="sig-name descname"><span class="pre">maps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.maps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">maps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.maps" title="Link to this definition"></a></dt>
 <dd><p>Dict for labeling atoms and topologies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -528,7 +530,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1250-L1263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1250-L1263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Constructor that reads in a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -539,7 +541,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1238-L1248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1238-L1248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.from_file" title="Link to this definition"></a></dt>
 <dd><p>Constructor that reads in a file in YAML format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -550,7 +552,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.to_file">
-<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L1223-L1236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L1223-L1236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.to_file" title="Link to this definition"></a></dt>
 <dd><p>Save force field to a file in YAML format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -563,7 +565,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsBox">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsBox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bounds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tilt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L115-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsBox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bounds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tilt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L115-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing a simulation box in LAMMPS settings.</p>
 <dl class="field-list simple">
@@ -579,7 +581,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsBox.get_box_shift">
-<span class="sig-name descname"><span class="pre">get_box_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L174-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.get_box_shift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_box_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L174-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.get_box_shift" title="Link to this definition"></a></dt>
 <dd><p>Calculates the coordinate shift due to PBC.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -596,7 +598,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsBox.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L156-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L156-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get the string representation of simulation box in LAMMPS data file format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -608,7 +610,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsBox.to_lattice">
-<span class="sig-name descname"><span class="pre">to_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L187-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.to_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L187-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.to_lattice" title="Link to this definition"></a></dt>
 <dd><p>Convert the simulation box to a more powerful Lattice backend.
 Note that Lattice is always periodic in 3D space while a
 simulation box is not necessarily periodic in all dimensions.</p>
@@ -621,7 +623,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsBox.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.volume" title="Link to this definition"></a></dt>
 <dd><p>Volume of simulation box.</p>
 </dd></dl>
 
@@ -629,7 +631,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topology</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L227-L918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topology</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L227-L918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing the data in a LAMMPS data file.</p>
 <p>Low level constructor designed to work with parsed data or other bridging
@@ -659,7 +661,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.disassemble">
-<span class="sig-name descname"><span class="pre">disassemble</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guess_element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.ForceField" title="pymatgen.io.lammps.data.ForceField"><span class="pre">ForceField</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.Topology" title="pymatgen.io.lammps.data.Topology"><span class="pre">Topology</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L479-L637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.disassemble" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">disassemble</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guess_element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.ForceField" title="pymatgen.io.lammps.data.ForceField"><span class="pre">ForceField</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.Topology" title="pymatgen.io.lammps.data.Topology"><span class="pre">Topology</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L479-L637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.disassemble" title="Link to this definition"></a></dt>
 <dd><p>Breaks down LammpsData to building blocks
 (LammpsBox, ForceField and a series of Topology).
 RESTRICTIONS APPLIED:</p>
@@ -703,7 +705,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.from_ff_and_topologies">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_ff_and_topologies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.ForceField" title="pymatgen.io.lammps.data.ForceField"><span class="pre">ForceField</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">topologies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.Topology" title="pymatgen.io.lammps.data.Topology"><span class="pre">Topology</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L756-L844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_ff_and_topologies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_ff_and_topologies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.ForceField" title="pymatgen.io.lammps.data.ForceField"><span class="pre">ForceField</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">topologies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.Topology" title="pymatgen.io.lammps.data.Topology"><span class="pre">Topology</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L756-L844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_ff_and_topologies" title="Link to this definition"></a></dt>
 <dd><p>Constructor building LammpsData from a ForceField object and a
 list of Topology objects. Do not support intermolecular
 topologies since a Topology object includes data for ONE
@@ -724,7 +726,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L639-L754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L639-L754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_file" title="Link to this definition"></a></dt>
 <dd><p>Constructor that parses a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -740,7 +742,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'charge'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'charge'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L846-L890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'charge'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'charge'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L846-L890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Simple constructor building LammpsData from a structure without
 force field parameters and topologies.</p>
 <dl class="field-list simple">
@@ -760,7 +762,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hybrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L318-L461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hybrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L318-L461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get the string representation of LammpsData, essentially the string
 to be written to a file. Supports hybrid style coeffs read and write.</p>
 <dl class="field-list simple">
@@ -791,7 +793,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.set_charge_atom">
-<span class="sig-name descname"><span class="pre">set_charge_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L892-L901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.set_charge_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L892-L901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.set_charge_atom" title="Link to this definition"></a></dt>
 <dd><p>Set the charges of specific atoms of the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -804,7 +806,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.set_charge_atom_type">
-<span class="sig-name descname"><span class="pre">set_charge_atom_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L903-L918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.set_charge_atom_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge_atom_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L903-L918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.set_charge_atom_type" title="Link to this definition"></a></dt>
 <dd><p>Add or modify charges of all atoms of a given type in the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -822,7 +824,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.structure" title="Link to this definition"></a></dt>
 <dd><p>Exports a periodic structure object representing the simulation
 box.</p>
 <dl class="field-list simple">
@@ -834,7 +836,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L463-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L463-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write LammpsData to file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -856,7 +858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.Topology">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Topology</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topologies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L921-L1057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.Topology" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Topology</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topologies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L921-L1057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.Topology" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Carry most data in Atoms, Velocities and Molecular Topology sections for
 ONE SINGLE Molecule or Structure object, or a plain list of Sites.</p>
@@ -893,7 +895,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.Topology.from_bonding">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_bonding</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dihedral</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L991-L1057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.Topology.from_bonding" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_bonding</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dihedral</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L991-L1057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.Topology.from_bonding" title="Link to this definition"></a></dt>
 <dd><p>Another constructor that creates an instance from a molecule.
 Covalent bonds and other bond-based topologies (angles and
 dihedrals) can be automatically determined. Cannot be used for
@@ -918,7 +920,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.lattice_2_lmpbox">
-<span class="sig-name descname"><span class="pre">lattice_2_lmpbox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/data.py#L198-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.lattice_2_lmpbox" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice_2_lmpbox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/data.py#L198-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.lattice_2_lmpbox" title="Link to this definition"></a></dt>
 <dd><p>Converts a lattice object to LammpsBox, and calculates the symmetry
 operation used.</p>
 <dl class="field-list simple">
@@ -946,7 +948,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (<a class="reference external" href="https://github.com/Matgenix/atomate2-lammps">https://github.com/Matgenix/atomate2-lammps</a>).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BaseLammpsGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputfile:</span> <span class="pre">~pymatgen.io.lammps.inputs.LammpsInputFile</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">template:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data:</span> <span class="pre">~pymatgen.io.lammps.data.LammpsData</span> <span class="pre">|</span> <span class="pre">~pymatgen.io.lammps.data.CombinedData</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/generators.py#L32-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BaseLammpsGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputfile:</span> <span class="pre">~pymatgen.io.lammps.inputs.LammpsInputFile</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">template:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data:</span> <span class="pre">~pymatgen.io.lammps.data.LammpsData</span> <span class="pre">|</span> <span class="pre">~pymatgen.io.lammps.data.CombinedData</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/generators.py#L32-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>Base class to generate LAMMPS input sets.
 Uses template files for the input. The variables that can be changed
@@ -957,7 +959,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 in the settings dictionary that you provide, e.g. <cite>{“nsteps”: 1000}</cite>.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.template">
-<span class="sig-name descname"><span class="pre">template</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.template" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">template</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.template" title="Link to this definition"></a></dt>
 <dd><p>Path (string) to the template file used to create the InputFile for LAMMPS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -968,7 +970,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>Human-readable string used to briefly describe the type of computations performed by LAMMPS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -979,7 +981,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.settings">
-<span class="sig-name descname"><span class="pre">settings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.settings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">settings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.settings" title="Link to this definition"></a></dt>
 <dd><p>Dictionary containing the values of the parameters to replace in the template.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -990,7 +992,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.keep_stages">
-<span class="sig-name descname"><span class="pre">keep_stages</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.keep_stages" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">keep_stages</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.keep_stages" title="Link to this definition"></a></dt>
 <dd><p>If True, the string is formatted in a block structure with stage names</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1016,45 +1018,45 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (<a class="reference external" href="https://github.com/Matgenix/atomate2-lammps">https://github.com/Matgenix/atomate2-lammps</a>).</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'lammps'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'lammps'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.data">
-<span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.data" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lammps.sets.LammpsInputSet" title="pymatgen.io.lammps.sets.LammpsInputSet"><span class="pre">LammpsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/generators.py#L65-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lammps.sets.LammpsInputSet" title="pymatgen.io.lammps.sets.LammpsInputSet"><span class="pre">LammpsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/generators.py#L65-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate a LammpsInputSet from the structure/data, tailored to the template file.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.inputfile">
-<span class="sig-name descname"><span class="pre">inputfile</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.inputfile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inputfile</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.inputfile" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">keep_stages</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">keep_stages</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">template</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">template</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsMinimization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'metal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dimension</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'p</span> <span class="pre">p</span> <span class="pre">p'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'system.data'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Unspecified</span> <span class="pre">force</span> <span class="pre">field!'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/generators.py#L87-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsMinimization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'metal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dimension</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'p</span> <span class="pre">p</span> <span class="pre">p'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'system.data'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Unspecified</span> <span class="pre">force</span> <span class="pre">field!'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/generators.py#L87-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator" title="pymatgen.io.lammps.generators.BaseLammpsGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseLammpsGenerator</span></code></a></p>
 <p>Generator that yields a LammpsInputSet tailored for minimizing the energy of a system by iteratively
 adjusting atom coordinates.
@@ -1090,37 +1092,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.atom_style">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_style</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.atom_style" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_style</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.atom_style" title="Link to this definition"></a></dt>
 <dd><p>The argument of the command ‘atom_style’ passed to the generator.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.boundary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">boundary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.boundary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">boundary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.boundary" title="Link to this definition"></a></dt>
 <dd><p>The argument of the command ‘boundary’ passed to the generator.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.dimension">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dimension</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.dimension" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dimension</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.dimension" title="Link to this definition"></a></dt>
 <dd><p>The argument of the command ‘dimension’ passed to the generator.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.force_field">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">force_field</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.force_field" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">force_field</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.force_field" title="Link to this definition"></a></dt>
 <dd><p>The details of the force field commands passed to the generator.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.read_data">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.read_data" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.read_data" title="Link to this definition"></a></dt>
 <dd><p>The argument of the command ‘read_data’ passed to the generator.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.units" title="Link to this definition"></a></dt>
 <dd><p>The argument of the command ‘units’ passed to the generator.</p>
 </dd></dl>
 
@@ -1135,7 +1137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <a class="reference external" href="https://github.com/Matgenix/atomate2-lammps">https://github.com/Matgenix/atomate2-lammps</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsInputFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L46-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsInputFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L46-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputFile</span></code></a></p>
 <p>LAMMPS input settings file such as <cite>in.lammps</cite>.
 Allows for LAMMPS input generation in line/stage wise manner. A stage
@@ -1166,7 +1168,7 @@ <h3>]<a class="headerlink" href="#id6" title="Link to this heading"></a></h3>
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.add_commands">
-<span class="sig-name descname"><span class="pre">add_commands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">commands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L363-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.add_commands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_commands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">commands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L363-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.add_commands" title="Link to this definition"></a></dt>
 <dd><p>Method to add a LAMMPS commands and their arguments to a stage of
 the LammpsInputFile. The stage name should be provided: a default behavior
 is avoided here to avoid mistakes (e.g., the commands are added to the wrong stage).</p>
@@ -1215,7 +1217,7 @@ <h4>)<a class="headerlink" href="#id12" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.add_stage">
-<span class="sig-name descname"><span class="pre">add_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">commands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">after_stage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L197-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.add_stage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">commands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">after_stage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L197-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.add_stage" title="Link to this definition"></a></dt>
 <dd><p>Adds a new stage to the LammpsInputFile, either from a whole stage (dict) or
 from a stage_name and commands. Both ways are mutually exclusive.</p>
 <p class="rubric">Examples</p>
@@ -1305,7 +1307,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lmp_input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L472-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lmp_input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L472-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.append" title="Link to this definition"></a></dt>
 <dd><p>Appends a LammpsInputFile to another. The <cite>stages</cite> are merged,
 and the numbering of stages/comments is either kept the same or updated.</p>
 <dl class="field-list simple">
@@ -1317,7 +1319,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.contains_command">
-<span class="sig-name descname"><span class="pre">contains_command</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L137-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.contains_command" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contains_command</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L137-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.contains_command" title="Link to this definition"></a></dt>
 <dd><p>Get whether a given command is present in the LammpsInputFile.
 A stage name can be given; in this case the search will happen only for this stage.</p>
 <dl class="field-list simple">
@@ -1338,7 +1340,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L637-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L637-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates an InputFile object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1357,7 +1359,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L555-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L555-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Helper method to parse string representation of LammpsInputFile.
 If you created the input file by hand, there is no guarantee that the representation
 will be perfect as it is difficult to account for all the cosmetic changes you
@@ -1382,7 +1384,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.get_args">
-<span class="sig-name descname"><span class="pre">get_args</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L111-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.get_args" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_args</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L111-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.get_args" title="Link to this definition"></a></dt>
 <dd><p>Given a command, returns the corresponding arguments (or list of arguments) in the LammpsInputFile.
 A stage name can be given; in this case the search will happen only for this stage.
 If a stage name is not given, the command will be searched for through all of them.
@@ -1403,7 +1405,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L500-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L500-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.get_str" title="Link to this definition"></a></dt>
 <dd><p>Generate and ² the string representation of the LammpsInputFile.
 Stages are separated by empty lines.
 The headers of the stages will be put in comments preceding each stage.
@@ -1428,7 +1430,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.merge_stages">
-<span class="sig-name descname"><span class="pre">merge_stages</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L327-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.merge_stages" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">merge_stages</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L327-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.merge_stages" title="Link to this definition"></a></dt>
 <dd><p>Merges multiple stages of a LammpsInputFile together.
 The merged stage will be at the same index as the first of the stages to be merged.
 The others will appear in the same order as provided in the list. Other non-merged stages will follow.</p>
@@ -1441,20 +1443,20 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.ncomments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncomments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.ncomments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncomments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.ncomments" title="Link to this definition"></a></dt>
 <dd><p>The number of comments in the current LammpsInputFile. Includes the blocks of comments as well
 as inline comments (comment lines within blocks of LAMMPS commands).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.nstages">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nstages</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.nstages" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nstages</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.nstages" title="Link to this definition"></a></dt>
 <dd><p>The number of stages in the current LammpsInputFile.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.remove_command">
-<span class="sig-name descname"><span class="pre">remove_command</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_empty_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L427-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.remove_command" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_command</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_empty_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L427-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.remove_command" title="Link to this definition"></a></dt>
 <dd><p>Removes a given command from a given stage. If no stage is given, removes all occurrences of the command.
 In case removing a command completely empties a stage, the choice whether to keep this stage in the
 LammpsInputFile is given by remove_empty_stages.</p>
@@ -1471,7 +1473,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.remove_stage">
-<span class="sig-name descname"><span class="pre">remove_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L296-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.remove_stage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L296-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.remove_stage" title="Link to this definition"></a></dt>
 <dd><p>Removes a whole stage from the LammpsInputFile.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1482,7 +1484,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.rename_stage">
-<span class="sig-name descname"><span class="pre">rename_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L309-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.rename_stage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rename_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L309-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.rename_stage" title="Link to this definition"></a></dt>
 <dd><p>Renames a stage <cite>stage_name</cite> from LammpsInputFile into <cite>new_name</cite>.
 First checks that the stage to rename is present, and that
 the new name is not already a stage name.</p>
@@ -1498,7 +1500,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.set_args">
-<span class="sig-name descname"><span class="pre">set_args</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">argument</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">how</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'all'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L150-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.set_args" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_args</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">argument</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">how</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'all'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L150-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.set_args" title="Link to this definition"></a></dt>
 <dd><p>Set the arguments for the given command to the given string.
 If the command is not found, nothing is done. Use LammpsInputFile.add_commands instead.
 If a stage name is specified, it will be replaced or set only for this stage.
@@ -1521,13 +1523,13 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.stages_names">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stages_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.stages_names" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stages_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.stages_names" title="Link to this definition"></a></dt>
 <dd><p>List of names for all the stages present in <cite>stages</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L537-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L537-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write LAMMPS input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1546,7 +1548,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsRun">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsRun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L874-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsRun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L874-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Examples for various simple LAMMPS runs with given simulation box,
 force field and a few more settings. Experienced LAMMPS users should
@@ -1571,7 +1573,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsRun.md">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsRun" title="pymatgen.io.lammps.inputs.LammpsRun"><span class="pre">LammpsRun</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L925-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun.md" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsRun" title="pymatgen.io.lammps.inputs.LammpsRun"><span class="pre">LammpsRun</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L925-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun.md" title="Link to this definition"></a></dt>
 <dd><p>Example for a simple MD run based on template md.template.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1591,7 +1593,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsRun.write_inputs">
-<span class="sig-name descname"><span class="pre">write_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L908-L923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun.write_inputs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L908-L923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun.write_inputs" title="Link to this definition"></a></dt>
 <dd><p>Write all input files (input script, and data if needed).
 Other supporting files are not handled at this moment.</p>
 <dl class="field-list simple">
@@ -1608,7 +1610,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsTemplateGen">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsTemplateGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L964-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsTemplateGen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsTemplateGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L964-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsTemplateGen" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.template.TemplateInputGen" title="pymatgen.io.template.TemplateInputGen"><code class="xref py py-class docutils literal notranslate"><span class="pre">TemplateInputGen</span></code></a></p>
 <p>Create an InputSet object for a LAMMPS run based on a template file.
 The input script is constructed by substituting variables into placeholders
@@ -1621,7 +1623,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 See pymatgen.io.template.py for additional documentation of this method.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsTemplateGen.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'in.lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'system.data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/inputs.py#L977-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsTemplateGen.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'in.lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'system.data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/inputs.py#L977-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsTemplateGen.get_input_set" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1645,7 +1647,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.write_lammps_inputs">
-<span class="sig-name descname"><span class="pre">write_lammps_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'in.lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1006-L1104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.write_lammps_inputs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_lammps_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'in.lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1006-L1104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.write_lammps_inputs" title="Link to this definition"></a></dt>
 <dd><p>Write input files for a LAMMPS run. Input script is constructed
 from a str template with placeholders to be filled by custom
 settings. Data file is either written from a LammpsData
@@ -1724,7 +1726,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 files (log and dump).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.LammpsDump">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsDump</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">timestep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">natoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/outputs.py#L33-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsDump</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">timestep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">natoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/outputs.py#L33-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing dump data for a single snapshot.</p>
 <p>Base constructor.</p>
@@ -1740,13 +1742,13 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.LammpsDump.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/outputs.py#L89-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/outputs.py#L89-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.LammpsDump.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/outputs.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/outputs.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1759,7 +1761,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.LammpsDump.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/outputs.py#L51-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/outputs.py#L51-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.from_str" title="Link to this definition"></a></dt>
 <dd><p>Constructor from string parsing.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1772,7 +1774,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.parse_lammps_dumps">
-<span class="sig-name descname"><span class="pre">parse_lammps_dumps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_pattern</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/outputs.py#L101-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.parse_lammps_dumps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_lammps_dumps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_pattern</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/outputs.py#L101-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.parse_lammps_dumps" title="Link to this definition"></a></dt>
 <dd><p>Generator that parses dump file(s).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1788,7 +1790,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.parse_lammps_log">
-<span class="sig-name descname"><span class="pre">parse_lammps_log</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'log.lammps'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/outputs.py#L131-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.parse_lammps_log" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_lammps_log</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'log.lammps'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/outputs.py#L131-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.parse_lammps_log" title="Link to this definition"></a></dt>
 <dd><p>Parses log file with focus on thermo data. Both one and multi line
 formats are supported. Any incomplete runs (no “Loop time” marker)
 will not be parsed.</p>
@@ -1817,7 +1819,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 (<a class="reference external" href="https://github.com/Matgenix/atomate2-lammps">https://github.com/Matgenix/atomate2-lammps</a>).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.sets.LammpsInputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">template_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/sets.py#L31-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">template_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/sets.py#L31-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
 <p>Container class for all LAMMPS inputs. This class is intended to provide
 general functionality that can be customized to many purposes.
@@ -1843,7 +1845,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.sets.LammpsInputSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/sets.py#L74-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/sets.py#L74-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Construct a LammpsInputSet from a directory of two or more files.</p>
 <p>TODO: accept directories with only the input file, that should include the structure as well.</p>
 <dl class="field-list simple">
@@ -1859,7 +1861,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.sets.LammpsInputSet.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/sets.py#L92-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/sets.py#L92-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet.validate" title="Link to this definition"></a></dt>
 <dd><p>A place to implement basic checks to verify the validity of an
 input set. Can be as simple or as complex as desired.
 Will raise a NotImplementedError unless overloaded by the inheriting class.</p>
@@ -1873,7 +1875,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 <p>This module defines utility classes and functions.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.LammpsRunner">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lammps.in'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lammps'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/utils.py#L439-L464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.LammpsRunner" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lammps.in'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lammps'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/utils.py#L439-L464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.LammpsRunner" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>LAMMPS wrapper.</p>
 <dl class="field-list simple">
@@ -1886,7 +1888,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.LammpsRunner.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bytes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bytes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/utils.py#L458-L464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.LammpsRunner.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bytes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bytes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/utils.py#L458-L464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.LammpsRunner.run" title="Link to this definition"></a></dt>
 <dd><p>Write the input/data files and run LAMMPS.</p>
 </dd></dl>
 
@@ -1894,7 +1896,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.PackmolRunner">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">param_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'pack.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filetype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packed.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/utils.py#L177-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">param_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'pack.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filetype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packed.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/utils.py#L177-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Wrapper for the Packmol software that can be used to pack various types of
 molecules into a one single unit.</p>
@@ -1916,7 +1918,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.PackmolRunner.convert_obatoms_to_molecule">
-<span class="sig-name descname"><span class="pre">convert_obatoms_to_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">residue_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/utils.py#L352-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.convert_obatoms_to_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convert_obatoms_to_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">residue_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/utils.py#L352-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.convert_obatoms_to_molecule" title="Link to this definition"></a></dt>
 <dd><p>Convert list of openbabel atoms to Molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1935,7 +1937,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.PackmolRunner.restore_site_properties">
-<span class="sig-name descname"><span class="pre">restore_site_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/utils.py#L404-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.restore_site_properties" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">restore_site_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/utils.py#L404-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.restore_site_properties" title="Link to this definition"></a></dt>
 <dd><p>Restore the site properties for the final packed molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1952,7 +1954,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.PackmolRunner.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/utils.py#L294-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/utils.py#L294-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.run" title="Link to this definition"></a></dt>
 <dd><p>Write the input file to the scratch directory, run packmol and return
 the packed molecule to the current working directory.</p>
 <dl class="field-list simple">
@@ -1968,7 +1970,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.PackmolRunner.write_pdb">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_pdb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/utils.py#L322-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.write_pdb" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_pdb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/utils.py#L322-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.write_pdb" title="Link to this definition"></a></dt>
 <dd><p>Dump the molecule into pdb file with custom residue name and number.</p>
 </dd></dl>
 
@@ -1976,7 +1978,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.Polymer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polymer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start_monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">s_head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s_tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linear_chain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lammps/utils.py#L36-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.Polymer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polymer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start_monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">s_head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s_tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linear_chain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lammps/utils.py#L36-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.Polymer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate polymer chain via Random walk. At each position there are
 a total of 5 possible moves(excluding the previous direction).</p>
diff --git a/docs/pymatgen.io.lobster.html b/docs/pymatgen.io.lobster.html
index 1be8b31535b..c70ef81470e 100644
--- a/docs/pymatgen.io.lobster.html
+++ b/docs/pymatgen.io.lobster.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.lobster package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.lobster package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
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     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -315,7 +317,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">settingsdict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L56-L853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">settingsdict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L56-L853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserDict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Handle and generate lobsterin files.
 Furthermore, it can also modify INCAR files for LOBSTER, generate KPOINTS files for fatband calculations in LOBSTER,
@@ -329,38 +331,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS">
-<span class="sig-name descname"><span class="pre">AVAILABLE_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'gridbufferforprinting':</span> <span class="pre">'gridBufferForPrinting',</span> <span class="pre">'griddensityforprinting':</span> <span class="pre">'gridDensityForPrinting',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printlmosonatomswriteatomicdensities':</span> <span class="pre">'printLmosOnAtomswriteAtomicDensities',</span> <span class="pre">'printmofeatomwise':</span> <span class="pre">'printMofeAtomWise',</span> <span class="pre">'printmofemoleculewise':</span> <span class="pre">'printMofeMoleculeWise',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcar':</span> <span class="pre">'skipCar',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skipmofe':</span> <span class="pre">'skipMOFE',</span> <span class="pre">'skipmolecularorbitals':</span> <span class="pre">'skipMolecularOrbitals',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writeatomicorbitals':</span> <span class="pre">'writeAtomicOrbitals',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AVAILABLE_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'gridbufferforprinting':</span> <span class="pre">'gridBufferForPrinting',</span> <span class="pre">'griddensityforprinting':</span> <span class="pre">'gridDensityForPrinting',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printlmosonatomswriteatomicdensities':</span> <span class="pre">'printLmosOnAtomswriteAtomicDensities',</span> <span class="pre">'printmofeatomwise':</span> <span class="pre">'printMofeAtomWise',</span> <span class="pre">'printmofemoleculewise':</span> <span class="pre">'printMofeMoleculeWise',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcar':</span> <span class="pre">'skipCar',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skipmofe':</span> <span class="pre">'skipMOFE',</span> <span class="pre">'skipmolecularorbitals':</span> <span class="pre">'skipMolecularOrbitals',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writeatomicorbitals':</span> <span class="pre">'writeAtomicOrbitals',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS">
-<span class="sig-name descname"><span class="pre">BOOLEAN_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printmofeatomwise':</span> <span class="pre">'printMofeAtomWise',</span> <span class="pre">'printmofemoleculewise':</span> <span class="pre">'printMofeMoleculeWise',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcar':</span> <span class="pre">'skipCar',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skipmofe':</span> <span class="pre">'skipMOFE',</span> <span class="pre">'skipmolecularorbitals':</span> <span class="pre">'skipMolecularOrbitals',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writeatomicorbitals':</span> <span class="pre">'writeAtomicOrbitals',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BOOLEAN_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printmofeatomwise':</span> <span class="pre">'printMofeAtomWise',</span> <span class="pre">'printmofemoleculewise':</span> <span class="pre">'printMofeMoleculeWise',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcar':</span> <span class="pre">'skipCar',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skipmofe':</span> <span class="pre">'skipMOFE',</span> <span class="pre">'skipmolecularorbitals':</span> <span class="pre">'skipMolecularOrbitals',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writeatomicorbitals':</span> <span class="pre">'writeAtomicOrbitals',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS">
-<span class="sig-name descname"><span class="pre">FLOAT_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'gridbufferforprinting':</span> <span class="pre">'gridBufferForPrinting',</span> <span class="pre">'griddensityforprinting':</span> <span class="pre">'gridDensityForPrinting',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FLOAT_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'gridbufferforprinting':</span> <span class="pre">'gridBufferForPrinting',</span> <span class="pre">'griddensityforprinting':</span> <span class="pre">'gridDensityForPrinting',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS">
-<span class="sig-name descname"><span class="pre">LIST_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'printlmosonatomswriteatomicdensities':</span> <span class="pre">'printLmosOnAtomswriteAtomicDensities'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LIST_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'printlmosonatomswriteatomicdensities':</span> <span class="pre">'printLmosOnAtomswriteAtomicDensities'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.STRING_KEYWORDS">
-<span class="sig-name descname"><span class="pre">STRING_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.STRING_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRING_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.STRING_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L276-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L276-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L204-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L204-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.diff" title="Link to this definition"></a></dt>
 <dd><p>Compare two Lobsterin and find which parameters are the same.
 Similar to the diff method of Incar.</p>
 <dl class="field-list simple">
@@ -378,7 +380,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L283-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L283-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -391,7 +393,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lobsterin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L578-L627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lobsterin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L578-L627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create Lobsterin from lobsterin file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -405,7 +407,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_all_possible_basis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_min</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L393-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_all_possible_basis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_min</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L393-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -430,7 +432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.get_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L356-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_basis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L356-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_basis" title="Link to this definition"></a></dt>
 <dd><p>Get the basis functions from given potcar_symbols, e.g., [“Fe_pv”, “Si”].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -448,7 +450,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">standard_calculations_from_vasp_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">INCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POTCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Vasprun_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_for_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'standard'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L665-L853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">standard_calculations_from_vasp_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">INCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POTCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Vasprun_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_for_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'standard'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L665-L853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files" title="Link to this definition"></a></dt>
 <dd><p>Generate lobsterin with standard settings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -480,7 +482,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_INCAR">
-<span class="sig-name descname"><span class="pre">write_INCAR</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incar_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">further_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L320-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_INCAR</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incar_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">further_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L320-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR" title="Link to this definition"></a></dt>
 <dd><p>Write INCAR file. Will only make the run static, insert NBANDS,
 set ISYM=0, LWAVE=True and you have to check for the rest.</p>
 <dl class="field-list simple">
@@ -498,7 +500,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_KPOINTS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">KPOINTS_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L451-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_KPOINTS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">KPOINTS_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L451-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS" title="Link to this definition"></a></dt>
 <dd><p>Write a gamma-centered KPOINTS file for LOBSTER.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -520,7 +522,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_POSCAR_with_standard_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POSCAR_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L432-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_POSCAR_with_standard_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POSCAR_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L432-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive" title="Link to this definition"></a></dt>
 <dd><p>Write a POSCAR with the standard primitive cell.
 This is needed to arrive at the correct kpath.</p>
 <dl class="field-list simple">
@@ -536,7 +538,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin">
-<span class="sig-name descname"><span class="pre">write_lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lobsterin'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwritedict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L249-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lobsterin'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwritedict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L249-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin" title="Link to this definition"></a></dt>
 <dd><p>Write a lobsterin file, and recover keys to Camel case.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -552,7 +554,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.get_all_possible_basis_combinations">
-<span class="sig-name descname"><span class="pre">get_all_possible_basis_combinations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L856-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_possible_basis_combinations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/inputs.py#L856-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations" title="Link to this definition"></a></dt>
 <dd><p>Get all possible basis combinations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -583,7 +585,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ICOHPNeighborsInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">total_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_icohps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">central_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L1505-L1524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ICOHPNeighborsInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">total_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_icohps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">central_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L1505-L1524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Tuple to record information on relevant bonds.</p>
 <dl class="field-list simple">
@@ -603,37 +605,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Create new instance of ICOHPNeighborsInfo(total_icohp, list_icohps, n_bonds, labels, atoms, central_isites)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.atoms">
-<span class="sig-name descname"><span class="pre">atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.atoms" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.central_isites">
-<span class="sig-name descname"><span class="pre">central_isites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.central_isites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">central_isites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.central_isites" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 5</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.labels">
-<span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.labels" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.list_icohps">
-<span class="sig-name descname"><span class="pre">list_icohps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.list_icohps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">list_icohps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.list_icohps" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.n_bonds">
-<span class="sig-name descname"><span class="pre">n_bonds</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.n_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n_bonds</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.n_bonds" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.total_icohp">
-<span class="sig-name descname"><span class="pre">total_icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.total_icohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">total_icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.total_icohp" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -641,7 +643,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterLightStructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L1369-L1502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterLightStructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L1369-L1502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.chemenv.coordination_environments.html#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments" title="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments"><code class="xref py py-class docutils literal notranslate"><span class="pre">LightStructureEnvironments</span></code></a></p>
 <p>Store LightStructureEnvironments based on LOBSTER outputs.</p>
 <p>Constructor for the LightStructureEnvironments object.</p>
@@ -661,7 +663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L1478-L1502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L1478-L1502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -672,7 +674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Lobster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_ce_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_csm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_permutation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_neighsite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_neighisite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L1372-L1471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Lobster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_ce_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_csm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_permutation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_neighsite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_neighisite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L1372-L1471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster" title="Link to this definition"></a></dt>
 <dd><p>Set up a LightStructureEnvironments from LOBSTER.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -694,7 +696,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">True</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">True</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether the coordination environments are uniquely determined.</p>
 </dd></dl>
 
@@ -702,7 +704,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterNeighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ICOHPLIST.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist" title="pymatgen.io.lobster.outputs.Icohplist"><span class="pre">Icohplist</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">2</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">3</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">4</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">5</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">6</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perc_strength_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noise_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_from_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge" title="pymatgen.io.lobster.outputs.Charge"><span class="pre">Charge</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">which_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Mulliken'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Loewdin'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Mulliken'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adapt_extremum_to_add_cond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_additional_data_sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_blist_sg1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_blist_sg2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">id_blist_sg1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icoop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icobi'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'icoop'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">id_blist_sg2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icoop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icobi'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'icobi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L60-L1366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterNeighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ICOHPLIST.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist" title="pymatgen.io.lobster.outputs.Icohplist"><span class="pre">Icohplist</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">2</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">3</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">4</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">5</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">6</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perc_strength_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noise_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_from_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge" title="pymatgen.io.lobster.outputs.Charge"><span class="pre">Charge</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">which_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Mulliken'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Loewdin'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Mulliken'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adapt_extremum_to_add_cond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_additional_data_sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_blist_sg1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_blist_sg2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">id_blist_sg1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icoop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icobi'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'icoop'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">id_blist_sg2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icoop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icobi'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'icobi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L60-L1366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>This class combines capabilities from LocalEnv and ChemEnv to determine
 coordination environments based on bonding analysis.</p>
@@ -753,7 +755,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.anion_types">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anion_types</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.anion_types" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anion_types</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.anion_types" title="Link to this definition"></a></dt>
 <dd><p>The set of anion types in crystal structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -767,12 +769,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types">
-<span class="sig-name descname"><span class="pre">get_anion_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L262-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_anion_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L262-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors">
-<span class="sig-name descname"><span class="pre">get_info_cohps_to_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_to_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COHPCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">per_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L505-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_info_cohps_to_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_to_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COHPCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">per_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L505-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get the COHPs (COOPs or COBIs) as a summed Cohp object
 and a label from all sites mentioned in isites with neighbors.</p>
 <dl class="field-list simple">
@@ -803,7 +805,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors">
-<span class="sig-name descname"><span class="pre">get_info_icohps_between_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo"><span class="pre">ICOHPNeighborsInfo</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L641-L749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_info_icohps_between_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo"><span class="pre">ICOHPNeighborsInfo</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L641-L749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get interactions between neighbors of certain sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -820,7 +822,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors">
-<span class="sig-name descname"><span class="pre">get_info_icohps_to_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo"><span class="pre">ICOHPNeighborsInfo</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L393-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_info_icohps_to_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo"><span class="pre">ICOHPNeighborsInfo</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L393-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get information on the ICOHPs of neighbors for certain sites
 as identified by their site id.</p>
 <p>This is useful for plotting the COHPs (ICOOPLIST.lobster/
@@ -842,7 +844,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment">
-<span class="sig-name descname"><span class="pre">get_light_structure_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_cation_environments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments" title="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments"><span class="pre">LobsterLightStructureEnvironments</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L298-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_light_structure_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_cation_environments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments" title="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments"><span class="pre">LobsterLightStructureEnvironments</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L298-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment" title="Link to this definition"></a></dt>
 <dd><p>Get a LobsterLightStructureEnvironments object if the structure
 only contains coordination environments smaller 13.</p>
 <dl class="field-list simple">
@@ -860,7 +862,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L266-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L266-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number (CN) of site by index.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -887,13 +889,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">False</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">False</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>Whether this LobsterNeighbors class can be used with Molecule objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors">
-<span class="sig-name descname"><span class="pre">plot_cohps_of_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_to_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COHPCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">per_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-10,</span> <span class="pre">6)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">mpl.axes.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/lobsterenv.py#L451-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_cohps_of_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_to_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COHPCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">per_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-10,</span> <span class="pre">6)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">mpl.axes.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/lobsterenv.py#L451-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Plot summed COHPs or COBIs or COOPs.</p>
 <p>Please be careful in the spin polarized case (plots might overlap).</p>
 <dl class="field-list simple">
@@ -919,7 +921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">True</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">True</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>Whether this LobsterNeighbors class can be used with Structure objects.</p>
 </dd></dl>
 
@@ -937,12 +939,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bandoverlaps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bandOverlaps.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_overlaps_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1588-L1742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bandoverlaps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bandOverlaps.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_overlaps_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1588-L1742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read bandOverlaps.lobster files, which are not created during every LOBSTER run.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.band_overlaps_dict">
-<span class="sig-name descname"><span class="pre">band_overlaps_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.band_overlaps_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">band_overlaps_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.band_overlaps_dict" title="Link to this definition"></a></dt>
 <dd><p>A dictionary
 containing the band overlap data of the form: {spin: {“kpoint as string”: {“maxDeviation”:
 float that describes the max deviation, “matrix”: 2D array of the size number of bands
@@ -956,7 +958,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.max_deviation">
-<span class="sig-name descname"><span class="pre">max_deviation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.max_deviation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_deviation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.max_deviation" title="Link to this definition"></a></dt>
 <dd><p>The maximal deviation for each problematic kpoint.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -988,12 +990,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.bandoverlapsdict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bandoverlapsdict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.bandoverlapsdict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bandoverlapsdict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.bandoverlapsdict" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands">
-<span class="sig-name descname"><span class="pre">has_good_quality_check_occupied_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_down</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1694-L1737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_good_quality_check_occupied_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_down</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1694-L1737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands" title="Link to this definition"></a></dt>
 <dd><p>Check if the deviation from the ideal bandoverlap of all occupied bands
 is smaller or equal to limit_deviation.</p>
 <dl class="field-list simple">
@@ -1016,7 +1018,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation">
-<span class="sig-name descname"><span class="pre">has_good_quality_maxDeviation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limit_maxDeviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1682-L1692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_good_quality_maxDeviation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limit_maxDeviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1682-L1692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation" title="Link to this definition"></a></dt>
 <dd><p>Check if the maxDeviation from the ideal bandoverlap is smaller
 or equal to a limit.</p>
 <dl class="field-list simple">
@@ -1036,12 +1038,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bwdf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BWDF.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bwdf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin_width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2458-L2506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bwdf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BWDF.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bwdf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin_width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L2458-L2506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read BWDF.lobster/BWDFCOHP.lobster file generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf.centers">
-<span class="sig-name descname"><span class="pre">centers</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.centers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">centers</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.centers" title="Link to this definition"></a></dt>
 <dd><p>Bond length centers for the distribution.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1052,7 +1054,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf.bwdf">
-<span class="sig-name descname"><span class="pre">bwdf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.bwdf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bwdf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.bwdf" title="Link to this definition"></a></dt>
 <dd><p>Bond weighted distribution function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1063,7 +1065,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf.bin_width">
-<span class="sig-name descname"><span class="pre">bin_width</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.bin_width" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bin_width</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.bin_width" title="Link to this definition"></a></dt>
 <dd><p>Bin width used for computing the distribution by LOBSTER.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1086,12 +1088,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CHARGE.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L874-L958"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CHARGE.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L874-L958"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read CHARGE.lobster/ CHARGE.LCFO.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.atomlist">
-<span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.atomlist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.atomlist" title="Link to this definition"></a></dt>
 <dd><p>List of atoms in CHARGE.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1102,7 +1104,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.is_lcfo">
-<span class="sig-name descname"><span class="pre">is_lcfo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.is_lcfo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_lcfo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.is_lcfo" title="Link to this definition"></a></dt>
 <dd><p>Whether the CHARGE file is from LCFO analysis. Default is False.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1113,7 +1115,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.types">
-<span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.types" title="Link to this definition"></a></dt>
 <dd><p>List of types of atoms in CHARGE.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1124,7 +1126,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.mulliken">
-<span class="sig-name descname"><span class="pre">mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.mulliken" title="Link to this definition"></a></dt>
 <dd><p>List of Mulliken charges of atoms in CHARGE.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1135,7 +1137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.loewdin">
-<span class="sig-name descname"><span class="pre">loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.loewdin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.loewdin" title="Link to this definition"></a></dt>
 <dd><p>List of Loewdin charges of atoms in CHARGE.Loewdin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1146,7 +1148,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.num_atoms">
-<span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.num_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.num_atoms" title="Link to this definition"></a></dt>
 <dd><p>Number of atoms in CHARGE.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1170,17 +1172,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.Loewdin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Loewdin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.Loewdin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Loewdin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.Loewdin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.Mulliken">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mulliken</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.Mulliken" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mulliken</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.Mulliken" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.get_structure_with_charges">
-<span class="sig-name descname"><span class="pre">get_structure_with_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L931-L948"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L931-L948"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin charges as site properties</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1196,12 +1198,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohpcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L59-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohpcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L59-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read COXXCAR.lobster/COXXCAR.LCFO.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.cohp_data">
-<span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.cohp_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.cohp_data" title="Link to this definition"></a></dt>
 <dd><p>The COHP data of the form:
 {bond: {“COHP”: {Spin.up: cohps, Spin.down:cohps},</p>
 <blockquote>
@@ -1219,7 +1221,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi level in eV.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1230,7 +1232,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.energies" title="Link to this definition"></a></dt>
 <dd><p>Sequence of energies in eV. Note that LOBSTER
 shifts the energies so that the Fermi level is at zero.</p>
 <dl class="field-list simple">
@@ -1242,7 +1244,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>True if the calculation is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1253,7 +1255,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.orb_res_cohp">
-<span class="sig-name descname"><span class="pre">orb_res_cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.orb_res_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orb_res_cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.orb_res_cohp" title="Link to this definition"></a></dt>
 <dd><p>The orbital-resolved COHPs of the form:
 orb_res_cohp[label] = {bond_data[“orb_label”]: {</p>
 <blockquote>
@@ -1290,13 +1292,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Doscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DOSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L707-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Doscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DOSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L707-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store LOBSTER’s projected DOS and local projected DOS.
 The beforehand quantum-chemical calculation was performed with VASP.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.completedos">
-<span class="sig-name descname"><span class="pre">completedos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.completedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">completedos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.completedos" title="Link to this definition"></a></dt>
 <dd><p>LobsterCompleteDos Object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1307,7 +1309,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.pdos">
-<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.pdos" title="Link to this definition"></a></dt>
 <dd><p>List of Dict including NumPy arrays with pdos. Access as
 pdos[atomindex][‘orbitalstring’][‘Spin.up/Spin.down’].</p>
 <dl class="field-list simple">
@@ -1319,7 +1321,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.tdos">
-<span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdos" title="Link to this definition"></a></dt>
 <dd><p>Dos Object of the total density of states.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1330,7 +1332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.energies" title="Link to this definition"></a></dt>
 <dd><p>Numpy array of the energies at which the DOS was calculated
 (in eV, relative to Efermi).</p>
 <dl class="field-list simple">
@@ -1342,7 +1344,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.tdensities">
-<span class="sig-name descname"><span class="pre">tdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdensities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdensities" title="Link to this definition"></a></dt>
 <dd><p>tdensities[Spin.up]: NumPy array of the total density of states for
 the Spin.up contribution at each of the energies. tdensities[Spin.down]: NumPy array
 of the total density of states for the Spin.down contribution at each of the energies.
@@ -1356,7 +1358,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.itdensities">
-<span class="sig-name descname"><span class="pre">itdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.itdensities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">itdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.itdensities" title="Link to this definition"></a></dt>
 <dd><p>itdensities[Spin.up]: NumPy array of the total density of states for
 the Spin.up contribution at each of the energies. itdensities[Spin.down]: NumPy array
 of the total density of states for the Spin.down contribution at each of the energies.
@@ -1370,7 +1372,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Whether the system is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1392,43 +1394,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="pymatgen.electronic_structure.dos.LobsterCompleteDos"><span class="pre">LobsterCompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="pymatgen.electronic_structure.dos.LobsterCompleteDos"><span class="pre">LobsterCompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>LobsterCompleteDos.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id1">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd><p>Energies.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id2">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Whether run is spin polarized.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id3">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">itdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">itdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd><p>Integrated total DOS as a np.array.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id4">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd><p>Projected DOS (PDOS).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id5">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd><p>Total DOS as a np.array.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id6">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd><p>Total DOS (TDOS).</p>
 </dd></dl>
 
@@ -1436,12 +1438,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fatband</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasprun_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1354-L1585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fatband</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasprun_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1354-L1585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read FATBAND_x_y.lobster files.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi level read from vasprun.xml.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1452,7 +1454,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.eigenvals">
-<span class="sig-name descname"><span class="pre">eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.eigenvals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.eigenvals" title="Link to this definition"></a></dt>
 <dd><p>Eigenvalues as a dictionary of NumPy arrays of shape (nbands, nkpoints).
 The first index of the array refers to the band and the second to the index of the kpoint.
 The kpoints are ordered according to the order of the kpoints_array attribute.
@@ -1466,7 +1468,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Whether this was a spin-polarized calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1477,7 +1479,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.kpoints_array">
-<span class="sig-name descname"><span class="pre">kpoints_array</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.kpoints_array" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints_array</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.kpoints_array" title="Link to this definition"></a></dt>
 <dd><p>List of kpoints as NumPy arrays, in frac_coords of the given
 lattice by default.</p>
 <dl class="field-list simple">
@@ -1489,7 +1491,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.label_dict">
-<span class="sig-name descname"><span class="pre">label_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.label_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">label_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.label_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary that links a kpoint (in frac coords or Cartesian
 coordinates depending on the coords attribute) to a label.</p>
 <dl class="field-list simple">
@@ -1501,7 +1503,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.lattice">
-<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.lattice" title="Link to this definition"></a></dt>
 <dd><p>Lattice object of reciprocal lattice as read from vasprun.xml.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1512,7 +1514,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.nbands" title="Link to this definition"></a></dt>
 <dd><p>Number of bands used in the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1523,7 +1525,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.p_eigenvals">
-<span class="sig-name descname"><span class="pre">p_eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.p_eigenvals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">p_eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.p_eigenvals" title="Link to this definition"></a></dt>
 <dd><p>Dictionary of orbital projections as {spin: array of dict}.
 The indices of the array are [band_index, kpoint_index].
 The dict is then built the following way: {“string of element”: “string of orbital as read in
@@ -1537,7 +1539,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1561,7 +1563,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.get_bandstructure">
-<span class="sig-name descname"><span class="pre">get_bandstructure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine"><span class="pre">LobsterBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1575-L1585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bandstructure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine"><span class="pre">LobsterBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1575-L1585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure" title="Link to this definition"></a></dt>
 <dd><p>Get a LobsterBandStructureSymmLine object which can be plotted with a normal BSPlotter.</p>
 </dd></dl>
 
@@ -1569,12 +1571,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GROSSPOP.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_dict_grosspop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1745-L1865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GROSSPOP.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_dict_grosspop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1745-L1865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read GROSSPOP.lobster/ GROSSPOP.LCFO.lobster files.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop">
-<span class="sig-name descname"><span class="pre">list_dict_grosspop</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">list_dict_grosspop</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop" title="Link to this definition"></a></dt>
 <dd><p>List of dictionaries
 including all information about the grosspopulations. Each dictionary contains the following keys:
 - ‘element’: The element symbol of the atom.
@@ -1608,7 +1610,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop">
-<span class="sig-name descname"><span class="pre">get_structure_with_total_grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1841-L1865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_total_grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1841-L1865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin total grosspopulations as site properties.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1624,12 +1626,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Icohplist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitalwise</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohpcollection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.IcohpCollection" title="pymatgen.electronic_structure.cohp.IcohpCollection"><span class="pre">IcohpCollection</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L342-L596"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Icohplist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitalwise</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohpcollection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.IcohpCollection" title="pymatgen.electronic_structure.cohp.IcohpCollection"><span class="pre">IcohpCollection</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L342-L596"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read ICOXXLIST/ICOXXLIST.LCFO.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.are_coops">
-<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.are_coops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.are_coops" title="Link to this definition"></a></dt>
 <dd><p>Whether the file includes COOPs (True) or COHPs (False).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1640,7 +1642,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.is_lcfo">
-<span class="sig-name descname"><span class="pre">is_lcfo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.is_lcfo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_lcfo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.is_lcfo" title="Link to this definition"></a></dt>
 <dd><p>Whether the ICOXXLIST file is from LCFO analysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1651,7 +1653,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Whether the calculation is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1662,7 +1664,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.Icohplist">
-<span class="sig-name descname"><span class="pre">Icohplist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.Icohplist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Icohplist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.Icohplist" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>The listfile data of the form: {</dt><dd><dl class="simple">
 <dt>bond: {</dt><dd><p>“length”: Bond length,
@@ -1683,7 +1685,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.IcohpCollection">
-<span class="sig-name descname"><span class="pre">IcohpCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.IcohpCollection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">IcohpCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.IcohpCollection" title="Link to this definition"></a></dt>
 <dd><p>IcohpCollection Object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1710,13 +1712,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.icohpcollection">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohpcollection</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.IcohpCollection" title="pymatgen.electronic_structure.cohp.IcohpCollection"><span class="pre">IcohpCollection</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohpcollection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohpcollection</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.IcohpCollection" title="pymatgen.electronic_structure.cohp.IcohpCollection"><span class="pre">IcohpCollection</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohpcollection" title="Link to this definition"></a></dt>
 <dd><p>The IcohpCollection object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.icohplist">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohplist</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohplist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohplist</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohplist" title="Link to this definition"></a></dt>
 <dd><p>The ICOHP list compatible with older version of this class.</p>
 </dd></dl>
 
@@ -1724,7 +1726,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">e_fermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'hamiltonMatrices.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2245-L2415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">e_fermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'hamiltonMatrices.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L2245-L2415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read Matrices file generated by LOBSTER (e.g. hamiltonMatrices.lobster).</p>
 <dl class="py attribute">
@@ -1796,12 +1798,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L961-L1351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L961-L1351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read the lobsterout and evaluate the spilling, save the basis, save warnings, save info.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.basis_functions">
-<span class="sig-name descname"><span class="pre">basis_functions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">basis_functions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_functions" title="Link to this definition"></a></dt>
 <dd><p>Basis functions that were used in lobster run as strings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1812,7 +1814,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.basis_type">
-<span class="sig-name descname"><span class="pre">basis_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">basis_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_type" title="Link to this definition"></a></dt>
 <dd><p>Basis types that were used in lobster run as strings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1823,7 +1825,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.charge_spilling">
-<span class="sig-name descname"><span class="pre">charge_spilling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.charge_spilling" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge_spilling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.charge_spilling" title="Link to this definition"></a></dt>
 <dd><p>Charge spilling (first entry: result for spin 1,
 second entry: result for spin 2 or not present).</p>
 <dl class="field-list simple">
@@ -1835,7 +1837,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.dft_program">
-<span class="sig-name descname"><span class="pre">dft_program</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.dft_program" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dft_program</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.dft_program" title="Link to this definition"></a></dt>
 <dd><p>The DFT program used for the calculation of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1846,7 +1848,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.elements">
-<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.elements" title="Link to this definition"></a></dt>
 <dd><p>Elements that were present in LOBSTER calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1857,7 +1859,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_charge">
-<span class="sig-name descname"><span class="pre">has_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_charge" title="Link to this definition"></a></dt>
 <dd><p>Whether CHARGE.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1868,7 +1870,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_cohpcar">
-<span class="sig-name descname"><span class="pre">has_cohpcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cohpcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_cohpcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cohpcar" title="Link to this definition"></a></dt>
 <dd><p>Whether COHPCAR.lobster and ICOHPLIST.lobster are present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1879,7 +1881,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_madelung">
-<span class="sig-name descname"><span class="pre">has_madelung</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_madelung" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_madelung</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_madelung" title="Link to this definition"></a></dt>
 <dd><p>Whether SitePotentials.lobster and MadelungEnergies.lobster are present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1890,7 +1892,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_coopcar">
-<span class="sig-name descname"><span class="pre">has_coopcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_coopcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_coopcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_coopcar" title="Link to this definition"></a></dt>
 <dd><p>Whether COOPCAR.lobster and ICOOPLIST.lobster are present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1901,7 +1903,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_cobicar">
-<span class="sig-name descname"><span class="pre">has_cobicar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cobicar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_cobicar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cobicar" title="Link to this definition"></a></dt>
 <dd><p>Whether COBICAR.lobster and ICOBILIST.lobster are present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1912,7 +1914,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_doscar">
-<span class="sig-name descname"><span class="pre">has_doscar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_doscar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar" title="Link to this definition"></a></dt>
 <dd><p>Whether DOSCAR.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1923,7 +1925,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_doscar_lso">
-<span class="sig-name descname"><span class="pre">has_doscar_lso</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar_lso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_doscar_lso</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar_lso" title="Link to this definition"></a></dt>
 <dd><p>Whether DOSCAR.LSO.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1934,7 +1936,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_projection">
-<span class="sig-name descname"><span class="pre">has_projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_projection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_projection" title="Link to this definition"></a></dt>
 <dd><p>Whether projectionData.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1945,7 +1947,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_bandoverlaps">
-<span class="sig-name descname"><span class="pre">has_bandoverlaps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_bandoverlaps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_bandoverlaps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_bandoverlaps" title="Link to this definition"></a></dt>
 <dd><p>Whether bandOverlaps.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1956,7 +1958,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies">
-<span class="sig-name descname"><span class="pre">has_density_of_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_density_of_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies" title="Link to this definition"></a></dt>
 <dd><p>Whether DensityOfEnergy.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1967,7 +1969,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_fatbands">
-<span class="sig-name descname"><span class="pre">has_fatbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_fatbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_fatbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_fatbands" title="Link to this definition"></a></dt>
 <dd><p>Whether fatband calculation was performed.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1978,7 +1980,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation">
-<span class="sig-name descname"><span class="pre">has_grosspopulation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_grosspopulation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation" title="Link to this definition"></a></dt>
 <dd><p>Whether GROSSPOP.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1989,7 +1991,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_polarization">
-<span class="sig-name descname"><span class="pre">has_polarization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_polarization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_polarization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_polarization" title="Link to this definition"></a></dt>
 <dd><p>Whether POLARIZATION.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2000,7 +2002,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.info_lines">
-<span class="sig-name descname"><span class="pre">info_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_lines" title="Link to this definition"></a></dt>
 <dd><p>Additional information on the run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2011,7 +2013,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization">
-<span class="sig-name descname"><span class="pre">info_orthonormalization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info_orthonormalization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization" title="Link to this definition"></a></dt>
 <dd><p>Information on orthonormalization.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2022,7 +2024,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection">
-<span class="sig-name descname"><span class="pre">is_restart_from_projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_restart_from_projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection" title="Link to this definition"></a></dt>
 <dd><p>Whether that calculation was restarted
 from an existing projection file.</p>
 <dl class="field-list simple">
@@ -2034,7 +2036,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.lobster_version">
-<span class="sig-name descname"><span class="pre">lobster_version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.lobster_version" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lobster_version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.lobster_version" title="Link to this definition"></a></dt>
 <dd><p>The LOBSTER version.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2045,7 +2047,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.number_of_spins">
-<span class="sig-name descname"><span class="pre">number_of_spins</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_spins" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">number_of_spins</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_spins" title="Link to this definition"></a></dt>
 <dd><p>The number of spins.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2056,7 +2058,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.number_of_threads">
-<span class="sig-name descname"><span class="pre">number_of_threads</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_threads" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">number_of_threads</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_threads" title="Link to this definition"></a></dt>
 <dd><p>How many threads were used.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2067,7 +2069,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.timing">
-<span class="sig-name descname"><span class="pre">timing</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.timing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">timing</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.timing" title="Link to this definition"></a></dt>
 <dd><p>Dict with infos on timing.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2078,7 +2080,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.total_spilling">
-<span class="sig-name descname"><span class="pre">total_spilling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.total_spilling" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">total_spilling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.total_spilling" title="Link to this definition"></a></dt>
 <dd><p>The total spilling for spin channel 1 (and spin channel 2).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2089,7 +2091,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.warning_lines">
-<span class="sig-name descname"><span class="pre">warning_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.warning_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">warning_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.warning_lines" title="Link to this definition"></a></dt>
 <dd><p>String with all warnings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2108,13 +2110,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1178-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1178-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.get_doc">
-<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1141-L1176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1141-L1176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc" title="Link to this definition"></a></dt>
 <dd><p>Get a dict with all information stored in lobsterout.</p>
 </dd></dl>
 
@@ -2122,12 +2124,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MadelungEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MadelungEnergies.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2046-L2094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MadelungEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MadelungEnergies.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L2046-L2094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read MadelungEnergies.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_mulliken">
-<span class="sig-name descname"><span class="pre">madelungenergies_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">madelungenergies_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_mulliken" title="Link to this definition"></a></dt>
 <dd><p>The Madelung energy based on the Mulliken approach.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2138,7 +2140,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_loewdin">
-<span class="sig-name descname"><span class="pre">madelungenergies_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_loewdin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">madelungenergies_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_loewdin" title="Link to this definition"></a></dt>
 <dd><p>The Madelung energy based on the Loewdin approach.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2149,7 +2151,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.ewald_splitting">
-<span class="sig-name descname"><span class="pre">ewald_splitting</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.ewald_splitting" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ewald_splitting</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.ewald_splitting" title="Link to this definition"></a></dt>
 <dd><p>The Ewald splitting parameter to compute SitePotentials.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2170,24 +2172,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Loewdin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Loewdin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Loewdin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Loewdin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Loewdin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Mulliken">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Mulliken</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Mulliken" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Mulliken</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Mulliken" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NciCobiList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NcICOBILIST.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L599-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NciCobiList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NcICOBILIST.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L599-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read NcICOBILIST (multi-center ICOBI) files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Whether the calculation is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2198,7 +2200,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList.NciCobiList">
-<span class="sig-name descname"><span class="pre">NciCobiList</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.NciCobiList" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NciCobiList</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.NciCobiList" title="Link to this definition"></a></dt>
 <dd><p>The listfile data of the form:
 {</p>
 <blockquote>
@@ -2226,7 +2228,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncicobi_list</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncicobi_list</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 dict: ncicobilist.</p>
 </dd></dl>
@@ -2235,12 +2237,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Polarization">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polarization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POLARIZATION.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_mulliken_pol_vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_loewdin_pol_vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2418-L2455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polarization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POLARIZATION.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_mulliken_pol_vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_loewdin_pol_vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L2418-L2455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read POLARIZATION.lobster file generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector">
-<span class="sig-name descname"><span class="pre">rel_mulliken_pol_vector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rel_mulliken_pol_vector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector" title="Link to this definition"></a></dt>
 <dd><p>Relative Mulliken polarization vector.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2251,7 +2253,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector">
-<span class="sig-name descname"><span class="pre">rel_loewdin_pol_vector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rel_loewdin_pol_vector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector" title="Link to this definition"></a></dt>
 <dd><p>Relative Mulliken polarization vector.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2273,12 +2275,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SitePotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SitePotentials.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2097-L2202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SitePotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SitePotentials.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L2097-L2202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read SitePotentials.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.atomlist">
-<span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.atomlist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.atomlist" title="Link to this definition"></a></dt>
 <dd><p>Atoms in SitePotentials.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2289,7 +2291,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.types">
-<span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.types" title="Link to this definition"></a></dt>
 <dd><p>Types of atoms in SitePotentials.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2300,7 +2302,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.num_atoms">
-<span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.num_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.num_atoms" title="Link to this definition"></a></dt>
 <dd><p>Number of atoms in SitePotentials.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2311,7 +2313,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_mulliken">
-<span class="sig-name descname"><span class="pre">sitepotentials_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sitepotentials_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_mulliken" title="Link to this definition"></a></dt>
 <dd><p>Mulliken potentials of sites in SitePotentials.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2322,7 +2324,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_loewdin">
-<span class="sig-name descname"><span class="pre">sitepotentials_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_loewdin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sitepotentials_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_loewdin" title="Link to this definition"></a></dt>
 <dd><p>Loewdin potentials of sites in SitePotentials.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2333,7 +2335,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_mulliken">
-<span class="sig-name descname"><span class="pre">madelungenergies_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">madelungenergies_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_mulliken" title="Link to this definition"></a></dt>
 <dd><p>The Madelung energy based on the Mulliken approach.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2344,7 +2346,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_loewdin">
-<span class="sig-name descname"><span class="pre">madelungenergies_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_loewdin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">madelungenergies_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_loewdin" title="Link to this definition"></a></dt>
 <dd><p>The Madelung energy based on the Loewdin approach.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2355,7 +2357,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.ewald_splitting">
-<span class="sig-name descname"><span class="pre">ewald_splitting</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.ewald_splitting" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ewald_splitting</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.ewald_splitting" title="Link to this definition"></a></dt>
 <dd><p>The Ewald Splitting parameter to compute SitePotentials.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2381,7 +2383,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials">
-<span class="sig-name descname"><span class="pre">get_structure_with_site_potentials</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2166-L2182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_site_potentials</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L2166-L2182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin charges as site properties.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2395,34 +2397,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Loewdin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Loewdin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Loewdin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Mulliken">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Mulliken" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Mulliken" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Loewdin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sitepotentials_Loewdin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Loewdin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sitepotentials_Loewdin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Loewdin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Mulliken">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sitepotentials_Mulliken</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Mulliken" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sitepotentials_Mulliken</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Mulliken" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavefunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1868-L2042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavefunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1868-L2042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read wave function files from LOBSTER and create an VolumetricData object.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.grid">
-<span class="sig-name descname"><span class="pre">grid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.grid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">grid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.grid" title="Link to this definition"></a></dt>
 <dd><p>Grid for the wave function [Nx+1, Ny+1, Nz+1].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2433,7 +2435,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.points">
-<span class="sig-name descname"><span class="pre">points</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.points" title="Link to this definition"></a></dt>
 <dd><p>Points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2444,7 +2446,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.real">
-<span class="sig-name descname"><span class="pre">real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.real" title="Link to this definition"></a></dt>
 <dd><p>Real parts of wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2455,7 +2457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.imaginary">
-<span class="sig-name descname"><span class="pre">imaginary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.imaginary" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">imaginary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.imaginary" title="Link to this definition"></a></dt>
 <dd><p>Imaginary parts of wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2466,7 +2468,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.distance">
-<span class="sig-name descname"><span class="pre">distance</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.distance" title="Link to this definition"></a></dt>
 <dd><p>Distances to the first point in wave function file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2485,7 +2487,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2002-L2010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L2002-L2010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density" title="Link to this definition"></a></dt>
 <dd><p>Get a VolumetricData object including the density part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2496,7 +2498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_imaginary</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1992-L2000"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_imaginary</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1992-L2000"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary" title="Link to this definition"></a></dt>
 <dd><p>Get a VolumetricData object including the imaginary part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2507,7 +2509,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_real</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1982-L1990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_real</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1982-L1990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real" title="Link to this definition"></a></dt>
 <dd><p>Get a VolumetricData object including the real part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2518,7 +2520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data">
-<span class="sig-name descname"><span class="pre">set_volumetric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1928-L1980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_volumetric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L1928-L1980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data" title="Link to this definition"></a></dt>
 <dd><p>Create the VolumetricData instances.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2532,7 +2534,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR.vasp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'real'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'imaginary'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'density'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'real'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2012-L2042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR.vasp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'real'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'imaginary'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'density'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'real'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L2012-L2042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file" title="Link to this definition"></a></dt>
 <dd><p>Save the wave function in a file that can be read by VESTA.</p>
 <dl class="simple">
 <dt>This will only work if the wavefunction from lobster is constructed with:</dt><dd><p>“printLCAORealSpaceWavefunction kpoint 1 coordinates 0.0 0.0 0.0
@@ -2554,7 +2556,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.get_orb_from_str">
-<span class="sig-name descname"><span class="pre">get_orb_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2205-L2242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.get_orb_from_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orb_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/lobster/outputs.py#L2205-L2242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.get_orb_from_str" title="Link to this definition"></a></dt>
 <dd><p>Get Orbitals from string representations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.pwmat.html b/docs/pymatgen.io.pwmat.html
index b332afd5f46..1d0303b81ff 100644
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+++ b/docs/pymatgen.io.pwmat.html
@@ -1,13 +1,15 @@
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-  <title>pymatgen.io.pwmat package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.pwmat package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
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   <!--[if lt IE 9]>
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@@ -15,7 +17,7 @@
   
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+        <script src="assets/documentation_options.js?v=2b050b87"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -178,7 +180,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <span id="pymatgen-io-pwmat-inputs-module"></span><h2>pymatgen.io.pwmat.inputs module<a class="headerlink" href="#module-pymatgen.io.pwmat.inputs" title="Link to this heading"></a></h2>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L94-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L94-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="pymatgen.io.pwmat.inputs.ACExtractorBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">ACExtractorBase</span></code></a></p>
 <p>Extract information contained in atom.config : number of atoms, lattice, types, frac_coords, magmoms.</p>
 <p>Initialization function.</p>
@@ -189,7 +191,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_coords">
-<span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L145-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L145-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_coords" title="Link to this definition"></a></dt>
 <dd><p>Return the fractional coordinates in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -203,7 +205,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_lattice">
-<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L115-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L115-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_lattice" title="Link to this definition"></a></dt>
 <dd><p>Return the lattice of structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -217,7 +219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_magmoms">
-<span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L166-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_magmoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L166-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_magmoms" title="Link to this definition"></a></dt>
 <dd><p>Return the magenetic moments of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -231,13 +233,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_n_atoms">
-<span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L110-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_n_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L110-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_n_atoms" title="Link to this definition"></a></dt>
 <dd><p>Return the number of atoms in the structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_types">
-<span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L131-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L131-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_types" title="Link to this definition"></a></dt>
 <dd><p>Return the atomic number of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -253,36 +255,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACExtractorBase</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L70-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACExtractorBase</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L70-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>A parent class of ACExtractor and ACstrExtractor, ensuring that they are as consistent as possible.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_coords">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L85-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L85-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_coords" title="Link to this definition"></a></dt>
 <dd><p>Get fractional coordinates of atoms in structure defined by atom.config file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_lattice">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L77-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L77-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_lattice" title="Link to this definition"></a></dt>
 <dd><p>Get the lattice of structure defined by atom.config file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_magmoms">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L89-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_magmoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L89-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_magmoms" title="Link to this definition"></a></dt>
 <dd><p>Get atomic magmoms of atoms in structure defined by atom.config file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_n_atoms">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L73-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_n_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L73-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_n_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get the number of atoms in structure defined by atom.config file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_types">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L81-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_types" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L81-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_types" title="Link to this definition"></a></dt>
 <dd><p>Get atomic number of atoms in structure defined by atom.config file.</p>
 </dd></dl>
 
@@ -290,7 +292,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACstrExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_config_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L192-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACstrExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_config_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L192-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="pymatgen.io.pwmat.inputs.ACExtractorBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">ACExtractorBase</span></code></a></p>
 <p>Extract information from atom.config file. You can get str by slicing the MOVEMENT.</p>
 <p>Initialization function.</p>
@@ -301,7 +303,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_energies">
-<span class="sig-name descname"><span class="pre">get_atom_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L292-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atom_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L292-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_energies" title="Link to this definition"></a></dt>
 <dd><p>Return the energies of individual atoms in material system.</p>
 <p>When turning on <cite>ENERGY DEPOSITION</cite>, PWmat will output energy per atom.</p>
 <dl class="field-list simple">
@@ -316,7 +318,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_forces">
-<span class="sig-name descname"><span class="pre">get_atom_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L314-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_forces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atom_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L314-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_forces" title="Link to this definition"></a></dt>
 <dd><p>Return the force on atoms in material system.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -330,7 +332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_coords">
-<span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L241-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L241-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_coords" title="Link to this definition"></a></dt>
 <dd><p>Return the fractional coordinate of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -344,7 +346,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_e_tot">
-<span class="sig-name descname"><span class="pre">get_e_tot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L276-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_e_tot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_e_tot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L276-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_e_tot" title="Link to this definition"></a></dt>
 <dd><p>Return the total energy of structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -358,7 +360,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_lattice">
-<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L213-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L213-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_lattice" title="Link to this definition"></a></dt>
 <dd><p>Return the lattice of structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -372,7 +374,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_magmoms">
-<span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L257-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_magmoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L257-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_magmoms" title="Link to this definition"></a></dt>
 <dd><p>Return the magnetic moments of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -386,7 +388,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_n_atoms">
-<span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L205-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_n_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L205-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_n_atoms" title="Link to this definition"></a></dt>
 <dd><p>Return the number of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -400,7 +402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_types">
-<span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L229-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L229-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_types" title="Link to this definition"></a></dt>
 <dd><p>Return the atomic number of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -414,7 +416,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_virial">
-<span class="sig-name descname"><span class="pre">get_virial</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L328-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_virial" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_virial</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L328-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_virial" title="Link to this definition"></a></dt>
 <dd><p>Return the virial tensor of material system.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -430,7 +432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AtomConfig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L359-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AtomConfig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L359-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing the data in a atom.config or final.config file.</p>
 <p>Initialization function.</p>
@@ -445,7 +447,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L472-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L472-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>dict.</p>
@@ -455,7 +457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L424-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L424-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a AtomConfig object from a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -469,7 +471,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L410-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L410-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_file" title="Link to this definition"></a></dt>
 <dd><p>Get a AtomConfig from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -486,7 +488,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L383-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L383-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads a atom.config from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -503,7 +505,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L436-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L436-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string describing the structure in atom.config format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -517,7 +519,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L467-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L467-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write AtomConfig to a file.</p>
 </dd></dl>
 
@@ -525,7 +527,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GenKpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reciprocal_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L485-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GenKpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reciprocal_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L485-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read and write gen.kpt. This file just generates line-mode kpoints.</p>
 <p>Initialization function.</p>
@@ -541,7 +543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L509-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L509-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a AtomConfig object from Structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -557,13 +559,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L542-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L542-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string to be written as a gen.kpt file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L585-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L585-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write gen.kpt to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -576,7 +578,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HighSymmetryPoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reciprocal_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L595-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HighSymmetryPoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reciprocal_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L595-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read and write HIGH_SYMMETRY_POINTS file which generate line-mode kpoints.</p>
 <p>Initialization function.</p>
@@ -592,7 +594,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L619-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L619-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain HighSymmetry object from Structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -608,13 +610,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L638-L693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L638-L693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string describing high symmetry points in HIGH_SYMMETRY_POINTS format.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L695-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L695-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write HighSymmetryPoint to a file.</p>
 </dd></dl>
 
@@ -622,12 +624,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.LineLocator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LineLocator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L25-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.LineLocator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LineLocator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L25-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.LineLocator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Find the line indices (starts from 1) of a certain paragraph of text from the file.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.LineLocator.locate_all_lines">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">locate_all_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclusion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L28-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.LineLocator.locate_all_lines" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">locate_all_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclusion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L28-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.LineLocator.locate_all_lines" title="Link to this definition"></a></dt>
 <dd><p>Locate the line in file where a certain paragraph of text is located (return all indices).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -644,12 +646,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ListLocator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ListLocator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L49-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ListLocator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ListLocator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L49-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ListLocator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Find the element indices (starts from 0) of a certain paragraph of text from the list.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ListLocator.locate_all_lines">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">locate_all_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strs_lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclusion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/inputs.py#L52-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ListLocator.locate_all_lines" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">locate_all_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strs_lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclusion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/inputs.py#L52-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ListLocator.locate_all_lines" title="Link to this definition"></a></dt>
 <dd><p>Locate the elements in list where a certain paragraph of text is located (return all indices).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -669,7 +671,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <span id="pymatgen-io-pwmat-outputs-module"></span><h2>pymatgen.io.pwmat.outputs module<a class="headerlink" href="#module-pymatgen.io.pwmat.outputs" title="Link to this heading"></a></h2>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosSpin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/outputs.py#L328-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosSpin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/outputs.py#L328-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Extract information of DOS from DOS_SPIN file:
 - DOS.totalspin, DOS.totalspin_projected
@@ -677,13 +679,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 - DOS.spindown, DOS.spindown_projected.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin.dos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.dos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.dos" title="Link to this definition"></a></dt>
 <dd><p>Value of density of state.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos">
-<span class="sig-name descname"><span class="pre">get_partial_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/outputs.py#L365-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_partial_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/outputs.py#L365-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos" title="Link to this definition"></a></dt>
 <dd><p>Get partial dos for give element or orbital.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -708,7 +710,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin.labels">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.labels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.labels" title="Link to this definition"></a></dt>
 <dd><p>The name of the partial density of states.</p>
 </dd></dl>
 
@@ -716,7 +718,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Movement</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/outputs.py#L24-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Movement</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/outputs.py#L24-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parser for data in MOVEMENT which records trajectory during MD.</p>
 <p>Initialization function.</p>
@@ -736,7 +738,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.atom_configs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_configs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.atom_configs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_configs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.atom_configs" title="Link to this definition"></a></dt>
 <dd><p>AtomConfig for structures contained in MOVEMENT file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -750,7 +752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.atom_forces">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.atom_forces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.atom_forces" title="Link to this definition"></a></dt>
 <dd><p>Forces on atoms in each structures contained in MOVEMENT.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -768,7 +770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.e_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.e_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.e_atoms" title="Link to this definition"></a></dt>
 <dd><p>Individual energies of atoms in each ionic step structures
 contained in MOVEMENT.</p>
 <dl class="field-list simple">
@@ -787,7 +789,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.e_tots">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_tots</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.e_tots" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_tots</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.e_tots" title="Link to this definition"></a></dt>
 <dd><p>Total energies of each ionic step structures contained in MOVEMENT.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -805,7 +807,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.virials">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">virials</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.virials" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">virials</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.virials" title="Link to this definition"></a></dt>
 <dd><p>Virial tensor of each ionic step structure contained in MOVEMENT.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -825,7 +827,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.OutFermi">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OutFermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/outputs.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.OutFermi" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OutFermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/outputs.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.OutFermi" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Extract fermi energy (eV) from OUT.FERMI.</p>
 <p>Initialization function.</p>
@@ -836,7 +838,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.OutFermi.e_fermi">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_fermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.OutFermi.e_fermi" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_fermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.OutFermi.e_fermi" title="Link to this definition"></a></dt>
 <dd><p>The fermi energy level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -852,7 +854,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Report</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwmat/outputs.py#L184-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Report</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/pwmat/outputs.py#L184-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Extract information of spin, kpoints, bands, eigenvalues from REPORT file.</p>
 <p>Initialization function.</p>
@@ -863,7 +865,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.eigenvalues">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.eigenvalues" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>The eigenvalues.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -881,38 +883,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.hsps">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hsps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.hsps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hsps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.hsps" title="Link to this definition"></a></dt>
 <dd><p>The labels and fractional coordinates of high symmetry points as dict[str, np.ndarray].
 Empty dict when task is not line-mode kpath.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.kpoints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.kpoints" title="Link to this definition"></a></dt>
 <dd><p>The fractional coordinates of kpoints.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.kpoints_weight">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.kpoints_weight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.kpoints_weight" title="Link to this definition"></a></dt>
 <dd><p>The weight of kpoints.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.n_bands">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.n_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.n_bands" title="Link to this definition"></a></dt>
 <dd><p>The number of bands.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.n_kpoints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.n_kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.n_kpoints" title="Link to this definition"></a></dt>
 <dd><p>The number of k-points.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.spin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.spin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.spin" title="Link to this definition"></a></dt>
 <dd><p>The spin switches.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.qchem.html b/docs/pymatgen.io.qchem.html
index ee368eb90c4..dce7da02a83 100644
--- a/docs/pymatgen.io.qchem.html
+++ b/docs/pymatgen.io.qchem.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.qchem package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.qchem package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.qchem.html"/>
   <!--[if lt IE 9]>
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@@ -15,7 +17,7 @@
   
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-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -174,7 +176,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for reading/manipulating/writing QChem input files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QCInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rem</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">van_der_waals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">svp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_nonels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L29-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QCInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rem</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">van_der_waals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">svp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_nonels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L29-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputFile</span></code></a></p>
 <p>An object representing a QChem input file. QCInput attributes represent different sections of a QChem input file.
 To add a new section one needs to modify __init__, __str__, from_sting and add static methods
@@ -331,7 +333,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.almo_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">almo_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">almo_coupling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L713-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.almo_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">almo_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">almo_coupling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L713-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.almo_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>almo</strong> – list of lists of int 2-tuples.</p>
@@ -347,7 +349,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.cdft_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cdft_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cdft</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L667-L711"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.cdft_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cdft_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cdft</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L667-L711"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.cdft_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>cdft</strong> – list of lists of dicts.</p>
@@ -363,7 +365,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.find_sections">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">find_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L776-L799"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.find_sections" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">find_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L776-L799"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.find_sections" title="Link to this definition"></a></dt>
 <dd><p>Find sections in the string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -377,7 +379,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L379-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L379-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create QcInput from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -391,7 +393,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_multi_jobs_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L393-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_multi_jobs_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L393-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file" title="Link to this definition"></a></dt>
 <dd><p>Create list of QcInput from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -405,7 +407,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L305-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L305-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read QcInput from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -419,7 +421,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.geom_opt_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geom_opt_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L651-L665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.geom_opt_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geom_opt_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L651-L665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.geom_opt_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>geom_opt</strong> (<em>dict</em>) – Geometry optimization section.</p>
@@ -435,13 +437,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L284-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L284-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string representation of an entire input file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.molecule_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L410-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.molecule_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L410-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.molecule_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a><em>, </em><em>list</em><em> of </em><em>Molecules</em><em>, or </em><em>&quot;read&quot;</em>)</p>
@@ -457,7 +459,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.multi_job_string">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multi_job_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">job_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">QCInput</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L288-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.multi_job_string" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multi_job_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">job_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">QCInput</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L288-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.multi_job_string" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>job_list</strong> (<em>list</em><em>[</em><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><em>QCInput</em></a><em>]</em>) – List of QChem jobs.</p>
@@ -473,7 +475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.nbo_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nbo_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nbo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L615-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.nbo_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nbo_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nbo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L615-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.nbo_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>nbo</strong> (<em>dict</em>) – NBO section.</p>
@@ -489,7 +491,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.opt_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">opt_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L467-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.opt_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">opt_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L467-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.opt_template" title="Link to this definition"></a></dt>
 <dd><p>Optimization template.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -506,7 +508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pcm_nonels_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pcm_nonels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L743-L774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pcm_nonels_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pcm_nonels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L743-L774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template" title="Link to this definition"></a></dt>
 <dd><p>Template for the $pcm_nonels section.</p>
 <dl>
 <dt>Arg</dt><dd><p>pcm_nonels: dict of CMIRS parameters, e.g.
@@ -542,7 +544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.pcm_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pcm_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L492-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.pcm_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pcm_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L492-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.pcm_template" title="Link to this definition"></a></dt>
 <dd><p>PCM run template.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -559,7 +561,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.plots_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">plots_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L600-L613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.plots_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">plots_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L600-L613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.plots_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>plots</strong> (<em>dict</em>) – Plots section.</p>
@@ -575,7 +577,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_almo">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_almo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L1192-L1228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_almo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_almo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L1192-L1228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_almo" title="Link to this definition"></a></dt>
 <dd><p>Read ALMO coupling parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -592,7 +594,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_cdft">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_cdft</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L1134-L1190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_cdft" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_cdft</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L1134-L1190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_cdft" title="Link to this definition"></a></dt>
 <dd><p>Read cdft parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -609,7 +611,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_geom_opt">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_geom_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L1114-L1132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_geom_opt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_geom_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L1114-L1132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_geom_opt" title="Link to this definition"></a></dt>
 <dd><p>Read geom_opt parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -626,7 +628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_molecule">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L801-L864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L801-L864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_molecule" title="Link to this definition"></a></dt>
 <dd><p>Read molecule from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -640,7 +642,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_nbo">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_nbo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L1094-L1112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_nbo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_nbo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L1094-L1112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_nbo" title="Link to this definition"></a></dt>
 <dd><p>Read nbo parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -657,7 +659,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_opt">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L882-L946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_opt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L882-L946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_opt" title="Link to this definition"></a></dt>
 <dd><p>Read opt section from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -674,7 +676,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_pcm">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_pcm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L948-L967"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_pcm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L948-L967"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm" title="Link to this definition"></a></dt>
 <dd><p>Read pcm parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -691,7 +693,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_pcm_nonels">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_pcm_nonels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L1246-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm_nonels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_pcm_nonels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L1246-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm_nonels" title="Link to this definition"></a></dt>
 <dd><p>Read pcm_nonels parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -708,7 +710,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_plots">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L1074-L1092"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_plots" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L1074-L1092"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_plots" title="Link to this definition"></a></dt>
 <dd><p>Read plots parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -725,7 +727,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_rem">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_rem</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L866-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_rem" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_rem</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L866-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_rem" title="Link to this definition"></a></dt>
 <dd><p>Parse rem from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -742,7 +744,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_scan">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L1039-L1072"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_scan" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L1039-L1072"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_scan" title="Link to this definition"></a></dt>
 <dd><p>Read scan section from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -756,7 +758,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_smx">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_smx</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L1013-L1037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_smx" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_smx</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L1013-L1037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_smx" title="Link to this definition"></a></dt>
 <dd><p>Read smx parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -770,7 +772,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_solvent">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_solvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L992-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_solvent" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_solvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L992-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_solvent" title="Link to this definition"></a></dt>
 <dd><p>Read solvent parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -787,13 +789,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_svp">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_svp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L1230-L1244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_svp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_svp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L1230-L1244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_svp" title="Link to this definition"></a></dt>
 <dd><p>Read svp parameters from string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_vdw">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_vdw</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L969-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_vdw" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_vdw</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L969-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_vdw" title="Link to this definition"></a></dt>
 <dd><p>Read van der Waals parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -810,7 +812,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.rem_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rem_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rem</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L451-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.rem_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rem_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rem</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L451-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.rem_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>rem</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – REM section.</p>
@@ -826,7 +828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.scan_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">scan_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scan</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L549-L567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.scan_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">scan_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scan</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L549-L567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.scan_template" title="Link to this definition"></a></dt>
 <dd><p>Get string representing Q-Chem input format for scan section.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -838,7 +840,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.smx_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">smx_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L527-L547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.smx_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">smx_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L527-L547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.smx_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>smx</strong> (<em>dict</em>) – Solvation model with short-range corrections.</p>
@@ -854,7 +856,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.solvent_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">solvent_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L510-L525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.solvent_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">solvent_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L510-L525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.solvent_template" title="Link to this definition"></a></dt>
 <dd><p>Solvent template.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -871,7 +873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.svp_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">svp_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">svp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L631-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.svp_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">svp_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">svp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L631-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.svp_template" title="Link to this definition"></a></dt>
 <dd><p>Template for the $svp section.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -896,7 +898,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.van_der_waals_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">van_der_waals_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">radii</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L569-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.van_der_waals_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">van_der_waals_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">radii</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L569-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.van_der_waals_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -922,7 +924,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.write_multi_job_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_multi_job_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">job_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">QCInput</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/inputs.py#L368-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.write_multi_job_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_multi_job_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">job_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">QCInput</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/inputs.py#L368-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.write_multi_job_file" title="Link to this definition"></a></dt>
 <dd><p>Write a multijob file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -942,7 +944,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Parsers for Qchem output files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QCOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L48-L2276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QCOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L48-L2276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parse QChem output files.</p>
 <dl class="field-list simple">
@@ -952,13 +954,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2270-L2276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2270-L2276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of QCOutput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multiple_outputs_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_sub_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L653-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multiple_outputs_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_sub_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L653-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file" title="Link to this definition"></a></dt>
 <dd><p>Parses a QChem output file with multiple calculations
 # 1.) Separates the output into sub-files</p>
 <blockquote>
@@ -973,7 +975,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.check_for_structure_changes">
-<span class="sig-name descname"><span class="pre">check_for_structure_changes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2279-L2340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.check_for_structure_changes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_for_structure_changes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2279-L2340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.check_for_structure_changes" title="Link to this definition"></a></dt>
 <dd><p>Compares connectivity of two molecules (using MoleculeGraph w/ OpenBabelNN).
 This function will work with two molecules with different atom orderings,</p>
 <blockquote>
@@ -1008,7 +1010,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.get_percentage">
-<span class="sig-name descname"><span class="pre">get_percentage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2367-L2390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.get_percentage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_percentage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2367-L2390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.get_percentage" title="Link to this definition"></a></dt>
 <dd><p>Retrieve the percent character of an orbital.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1028,7 +1030,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.gradient_parser">
-<span class="sig-name descname"><span class="pre">gradient_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'131.0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2966-L2989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.gradient_parser" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gradient_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'131.0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2966-L2989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.gradient_parser" title="Link to this definition"></a></dt>
 <dd><p>Parse the gradient data from a gradient scratch file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1045,7 +1047,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.hessian_parser">
-<span class="sig-name descname"><span class="pre">hessian_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'132.0'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2992-L3009"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.hessian_parser" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hessian_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'132.0'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2992-L3009"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.hessian_parser" title="Link to this definition"></a></dt>
 <dd><p>Parse the Hessian data from a Hessian scratch file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1065,7 +1067,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.jump_to_header">
-<span class="sig-name descname"><span class="pre">jump_to_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2343-L2364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.jump_to_header" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">jump_to_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2343-L2364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.jump_to_header" title="Link to this definition"></a></dt>
 <dd><p>Given a list of lines, truncate the start of the list so that the first line
 of the new list contains the header.</p>
 <dl class="field-list simple">
@@ -1086,7 +1088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.nbo_parser">
-<span class="sig-name descname"><span class="pre">nbo_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2940-L2963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.nbo_parser" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbo_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2940-L2963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.nbo_parser" title="Link to this definition"></a></dt>
 <dd><p>Parse all the important sections of NBO output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1103,7 +1105,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.orbital_coeffs_parser">
-<span class="sig-name descname"><span class="pre">orbital_coeffs_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'53.0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L3012-L3026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.orbital_coeffs_parser" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orbital_coeffs_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'53.0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L3012-L3026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.orbital_coeffs_parser" title="Link to this definition"></a></dt>
 <dd><p>Parse the orbital coefficients from a scratch file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1120,7 +1122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.parse_hybridization_character">
-<span class="sig-name descname"><span class="pre">parse_hybridization_character</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2554-L2788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_hybridization_character" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_hybridization_character</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2554-L2788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_hybridization_character" title="Link to this definition"></a></dt>
 <dd><p>Parse the hybridization character section of NBO output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1137,7 +1139,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.parse_hyperbonds">
-<span class="sig-name descname"><span class="pre">parse_hyperbonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2473-L2551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_hyperbonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_hyperbonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2473-L2551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_hyperbonds" title="Link to this definition"></a></dt>
 <dd><p>Parse the natural populations section of NBO output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1154,7 +1156,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.parse_natural_populations">
-<span class="sig-name descname"><span class="pre">parse_natural_populations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2413-L2470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_natural_populations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_natural_populations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2413-L2470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_natural_populations" title="Link to this definition"></a></dt>
 <dd><p>Parse the natural populations section of NBO output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1171,7 +1173,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.parse_perturbation_energy">
-<span class="sig-name descname"><span class="pre">parse_perturbation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2791-L2937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_perturbation_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_perturbation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2791-L2937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_perturbation_energy" title="Link to this definition"></a></dt>
 <dd><p>Parse the perturbation energy section of NBO output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1188,7 +1190,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.z_int">
-<span class="sig-name descname"><span class="pre">z_int</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/outputs.py#L2393-L2410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.z_int" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">z_int</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/outputs.py#L2393-L2410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.z_int" title="Link to this definition"></a></dt>
 <dd><p>Convert string to integer.
 If string empty, return -1.</p>
 <dl class="field-list simple">
@@ -1210,7 +1212,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Input sets for Qchem.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.ForceSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/sets.py#L1229-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.ForceSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/sets.py#L1229-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.ForceSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a force (gradient) calculation.</p>
 <dl class="field-list simple">
@@ -1380,7 +1382,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.FreqSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FreqSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/sets.py#L1422-L1612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.FreqSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FreqSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/sets.py#L1422-L1612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.FreqSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a frequency calculation.</p>
 <dl class="field-list simple">
@@ -1550,7 +1552,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.OptSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/sets.py#L878-L1088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.OptSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/sets.py#L878-L1088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.OptSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a geometry optimization.</p>
 <dl class="field-list simple">
@@ -1735,7 +1737,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.PESScanSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PESScanSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/sets.py#L1615-L1764"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.PESScanSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PESScanSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/sets.py#L1615-L1764"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.PESScanSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a potential energy surface scan (PES_SCAN) calculation,
 used primarily to identify possible transition states or to sample different
@@ -1837,7 +1839,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.QChemDictSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QChemDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">job_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/sets.py#L130-L647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QChemDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">job_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/sets.py#L130-L647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">QCInput</span></code></a></p>
 <p>Build a QCInput given all the various input parameters. Can be extended by standard implementations below.</p>
 <dl class="field-list simple">
@@ -2066,7 +2068,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.QChemDictSet.write">
-<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/sets.py#L639-L647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet.write" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/sets.py#L639-L647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet.write" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>input_file</strong> (<em>PathLike</em>) – Filename.</p>
@@ -2078,7 +2080,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.SinglePointSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SinglePointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/sets.py#L650-L875"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.SinglePointSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SinglePointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/sets.py#L650-L875"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.SinglePointSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a single point calculation.</p>
 <dl class="field-list simple">
@@ -2287,7 +2289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.TransitionStateSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransitionStateSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/sets.py#L1091-L1226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.TransitionStateSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransitionStateSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_wavefunction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/sets.py#L1091-L1226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.TransitionStateSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a transition-state search.</p>
 <dl class="field-list simple">
@@ -2382,7 +2384,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Utilities for Qchem io.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.lower_and_check_unique">
-<span class="sig-name descname"><span class="pre">lower_and_check_unique</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dict_to_check</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/utils.py#L124-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.lower_and_check_unique" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lower_and_check_unique</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dict_to_check</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/utils.py#L124-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.lower_and_check_unique" title="Link to this definition"></a></dt>
 <dd><p>Takes a dictionary and makes all the keys lower case. Also converts all numeric
 values (floats, ints) to str and replaces “jobtype” with “job_type” just so that
 key specifically can be called elsewhere without ambiguity. Finally, ensures that
@@ -2407,14 +2409,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.process_parsed_coords">
-<span class="sig-name descname"><span class="pre">process_parsed_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/utils.py#L165-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_parsed_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/utils.py#L165-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_coords" title="Link to this definition"></a></dt>
 <dd><p>Takes a set of parsed coordinates, which come as an array of strings,
 and returns a numpy array of floats.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.process_parsed_fock_matrix">
-<span class="sig-name descname"><span class="pre">process_parsed_fock_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/utils.py#L176-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_fock_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_parsed_fock_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/utils.py#L176-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_fock_matrix" title="Link to this definition"></a></dt>
 <dd><p>The Fock matrix is parsed as a list, while it should actually be
 a square matrix, this function takes the list of finds the right dimensions
 in order to reshape the matrix.</p>
@@ -2422,7 +2424,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.process_parsed_hess">
-<span class="sig-name descname"><span class="pre">process_parsed_hess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hess_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/utils.py#L206-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_hess" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_parsed_hess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hess_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/utils.py#L206-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_hess" title="Link to this definition"></a></dt>
 <dd><p>Takes the information contained in a HESS file and converts it into
 the format of the machine-readable 132.0 file which can be printed
 out to be read into subsequent optimizations.</p>
@@ -2430,13 +2432,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.read_matrix_pattern">
-<span class="sig-name descname"><span class="pre">read_matrix_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">text</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/utils.py#L43-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_matrix_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_matrix_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">text</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/utils.py#L43-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_matrix_pattern" title="Link to this definition"></a></dt>
 <dd><p>Parse a matrix to get the quantities in a numpy array.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.read_pattern">
-<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text_str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/utils.py#L14-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text_str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/utils.py#L14-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_pattern" title="Link to this definition"></a></dt>
 <dd><p>General pattern reading on an input string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2463,7 +2465,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.read_table_pattern">
-<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text_str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only=False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/qchem/utils.py#L59-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_table_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text_str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only=False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/qchem/utils.py#L59-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_table_pattern" title="Link to this definition"></a></dt>
 <dd><p>Parse table-like data. A table composes of three parts: header,
 main body, footer. All the data matches “row pattern” in the main body
 will be returned.</p>
diff --git a/docs/pymatgen.io.vasp.html b/docs/pymatgen.io.vasp.html
index bca162636a1..c253f1c5145 100644
--- a/docs/pymatgen.io.vasp.html
+++ b/docs/pymatgen.io.vasp.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.vasp package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.vasp package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.vasp.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -373,12 +375,6 @@
 </ul>
 </li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.outputs.UnconvergedVASPWarning"><code class="docutils literal notranslate"><span class="pre">UnconvergedVASPWarning</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.io.vasp.outputs.VaspDir"><code class="docutils literal notranslate"><span class="pre">VaspDir</span></code></a><ul>
-<li><a class="reference internal" href="#pymatgen.io.vasp.outputs.VaspDir.FILE_MAPPINGS"><code class="docutils literal notranslate"><span class="pre">VaspDir.FILE_MAPPINGS</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.io.vasp.outputs.VaspDir.get_files_by_name"><code class="docutils literal notranslate"><span class="pre">VaspDir.get_files_by_name()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.io.vasp.outputs.VaspDir.reset"><code class="docutils literal notranslate"><span class="pre">VaspDir.reset()</span></code></a></li>
-</ul>
-</li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.outputs.VaspParseError"><code class="docutils literal notranslate"><span class="pre">VaspParseError</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun"><code class="docutils literal notranslate"><span class="pre">Vasprun</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun.ionic_steps"><code class="docutils literal notranslate"><span class="pre">Vasprun.ionic_steps</span></code></a></li>
@@ -835,13 +831,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Get help with VASP parameters from VASP wiki.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.help.VaspDoc">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspDoc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/help.py#L16-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspDoc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/help.py#L17-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A VASP documentation helper.</p>
 <p>Init for VaspDoc.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.help.VaspDoc.get_help">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'text'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/help.py#L45-L66"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.get_help" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'text'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/help.py#L46-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.get_help" title="Link to this definition"></a></dt>
 <dd><p>Get help on a VASP tag.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -855,13 +851,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.help.VaspDoc.get_incar_tags">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_incar_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/help.py#L68-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.get_incar_tags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_incar_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/help.py#L69-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.get_incar_tags" title="Link to this definition"></a></dt>
 <dd><p>Get a list of all INCAR tags from the VASP wiki.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.help.VaspDoc.print_help">
-<span class="sig-name descname"><span class="pre">print_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/help.py#L24-L31"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.print_help" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/help.py#L25-L32"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.print_help" title="Link to this definition"></a></dt>
 <dd><p>Print the help for a TAG.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -872,7 +868,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.help.VaspDoc.print_jupyter_help">
-<span class="sig-name descname"><span class="pre">print_jupyter_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/help.py#L33-L43"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.print_jupyter_help" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_jupyter_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/help.py#L34-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.print_jupyter_help" title="Link to this definition"></a></dt>
 <dd><p>Display HTML help in ipython notebook.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -890,21 +886,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 All major VASP input files.</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.BadIncarWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadIncarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1102-L1103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadIncarWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadIncarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1102-L1103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadIncarWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning class for bad INCAR parameters.</p>
 </dd></dl>
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.BadPoscarWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadPoscarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L716-L717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadPoscarWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadPoscarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L716-L717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadPoscarWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning class for bad POSCAR entries.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L720-L1099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L720-L1099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserDict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A case-insensitive dictionary to read/write INCAR files with additional helper functions.</p>
 <ul class="simple">
@@ -927,13 +923,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L807-L812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L807-L812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.check_params">
-<span class="sig-name descname"><span class="pre">check_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1061-L1099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.check_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1061-L1099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.check_params" title="Link to this definition"></a></dt>
 <dd><p>Check INCAR for invalid tags or values.
 If a tag doesn’t exist, calculation will still run, however VASP
 will ignore the tag and set it as default without letting you know.</p>
@@ -941,12 +937,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L827-L828"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L827-L828"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.copy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1031-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1031-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.diff" title="Link to this definition"></a></dt>
 <dd><p>Diff function for Incar. Compare two Incars and indicate which
 parameters are the same and which are not. Useful for checking whether
 two runs were done using the same parameters.</p>
@@ -970,7 +966,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L814-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L814-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Serialized Incar.</p>
@@ -983,7 +979,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L876-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L876-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read an Incar object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -997,7 +993,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L889-L906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L889-L906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read an Incar object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1011,13 +1007,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.get">
-<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Any</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L801-L805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.get" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Any</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L801-L805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.get" title="Link to this definition"></a></dt>
 <dd><p>Get a value for a case-insensitive key, return default if not found.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L830-L865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L830-L865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string representation of the INCAR. Differ from the
 __str__ method to provide options for pretty printing.</p>
 <dl class="field-list simple">
@@ -1034,7 +1030,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.proc_val">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L908-L1029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.proc_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L908-L1029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.proc_val" title="Link to this definition"></a></dt>
 <dd><p>Helper method to convert INCAR parameters to proper types
 like ints, floats, lists, etc.</p>
 <dl class="field-list simple">
@@ -1049,7 +1045,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L867-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L867-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Incar to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1062,7 +1058,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Default</span> <span class="pre">gamma'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><span class="pre">KpointsSupportedModes</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">KpointsSupportedModes.Gamma</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Reciprocal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Cartesian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_connections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1136-L1815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Default</span> <span class="pre">gamma'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><span class="pre">KpointsSupportedModes</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">KpointsSupportedModes.Gamma</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Reciprocal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Cartesian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_connections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1136-L1815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>KPOINTS reader/writer.</p>
 <p>Highly flexible constructor for Kpoints object. The flexibility comes
@@ -1107,13 +1103,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1765-L1787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1765-L1787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subdivisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Fully</span> <span class="pre">automatic</span> <span class="pre">kpoint</span> <span class="pre">scheme'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1298-L1327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subdivisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Fully</span> <span class="pre">automatic</span> <span class="pre">kpoint</span> <span class="pre">scheme'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1298-L1327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic" title="Link to this definition"></a></dt>
 <dd><p>Constructor for a fully automatic Kpoint grid, with
 Gamma-centered grids and the number of subdivisions
 along each reciprocal lattice vector determined by the scheme in the
@@ -1134,7 +1130,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_density">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1383-L1435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1383-L1435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoints object based on a structure and a kpoint
 density. Uses Gamma centered meshes for hexagonal cells and face-centered cells,
 Monkhorst-Pack grids otherwise.</p>
@@ -1161,7 +1157,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1510-L1563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1510-L1563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoints object based on a structure and a k-point
 density normalized by lattice constants.</p>
 <dl class="simple">
@@ -1191,7 +1187,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_vol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppvol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1483-L1508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_vol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppvol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1483-L1508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoints object based on a structure and a kpoint
 density per inverse Angstrom^3 of reciprocal cell.</p>
 <dl class="simple">
@@ -1215,7 +1211,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_gamma_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1437-L1481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_gamma_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1437-L1481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoints object based on a structure and a kpoint
 density. Uses Gamma centered meshes always. For GW.</p>
 <dl class="simple">
@@ -1236,7 +1232,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_linemode">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_linemode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">divisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ibz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.bandstructure.HighSymmKpath" title="pymatgen.symmetry.bandstructure.HighSymmKpath"><span class="pre">HighSymmKpath</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Line_mode</span> <span class="pre">KPOINTS</span> <span class="pre">file'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1565-L1605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_linemode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_linemode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">divisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ibz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.bandstructure.HighSymmKpath" title="pymatgen.symmetry.bandstructure.HighSymmKpath"><span class="pre">HighSymmKpath</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Line_mode</span> <span class="pre">KPOINTS</span> <span class="pre">file'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1565-L1605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_linemode" title="Link to this definition"></a></dt>
 <dd><p>Convenient static constructor for a KPOINTS in mode line_mode.
 gamma centered Monkhorst-Pack grids and the number of subdivisions
 along each reciprocal lattice vector determined by the scheme in the
@@ -1257,13 +1253,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1607-L1609"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1607-L1609"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of the Kpoints object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1789-L1815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1789-L1815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1276,7 +1272,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1611-L1622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1611-L1622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a Kpoints object from a KPOINTS file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1290,7 +1286,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1624-L1754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1624-L1754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads a Kpoints object from a KPOINTS string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1304,7 +1300,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.gamma_automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Automatic</span> <span class="pre">kpoint</span> <span class="pre">scheme'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1329-L1354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.gamma_automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Automatic</span> <span class="pre">kpoint</span> <span class="pre">scheme'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1329-L1354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.gamma_automatic" title="Link to this definition"></a></dt>
 <dd><p>Construct an automatic Gamma-centered Kpoint grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1323,13 +1319,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.kpts">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpts</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.kpts" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpts</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.kpts" title="Link to this definition"></a></dt>
 <dd><p>A sequence of Kpoints, where each Kpoint is a tuple of 3 or 1.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Automatic</span> <span class="pre">kpoint</span> <span class="pre">scheme'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1356-L1381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Automatic</span> <span class="pre">kpoint</span> <span class="pre">scheme'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1356-L1381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic" title="Link to this definition"></a></dt>
 <dd><p>Construct an automatic Monkhorst-Pack Kpoint grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1348,19 +1344,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.style">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">style</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><span class="pre">KpointsSupportedModes</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.style" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">style</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><span class="pre">KpointsSupportedModes</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.style" title="Link to this definition"></a></dt>
 <dd><p>Style for kpoint generation. One of Kpoints_supported_modes enum.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.supported_modes">
-<span class="sig-name descname"><span class="pre">supported_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1106-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.supported_modes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">supported_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1106-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.supported_modes" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><code class="xref py py-class docutils literal notranslate"><span class="pre">KpointsSupportedModes</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1756-L1763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1756-L1763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Kpoints to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1373,42 +1369,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointsSupportedModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1106-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointsSupportedModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1106-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type of all supported modes for Kpoint generation.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Automatic">
-<span class="sig-name descname"><span class="pre">Automatic</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Automatic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Automatic</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Automatic" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Cartesian">
-<span class="sig-name descname"><span class="pre">Cartesian</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Cartesian" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cartesian</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Cartesian" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Gamma">
-<span class="sig-name descname"><span class="pre">Gamma</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Gamma</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Gamma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Line_mode">
-<span class="sig-name descname"><span class="pre">Line_mode</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Line_mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Line_mode</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Line_mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Monkhorst">
-<span class="sig-name descname"><span class="pre">Monkhorst</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Monkhorst" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Monkhorst</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Monkhorst" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Reciprocal">
-<span class="sig-name descname"><span class="pre">Reciprocal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Reciprocal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Reciprocal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Reciprocal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1120-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1120-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.from_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>mode</strong> – String.</p>
@@ -1423,36 +1419,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occ</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1841-L1846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occ</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1841-L1846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of Orbital(n, l, j, E, occ)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital.E">
-<span class="sig-name descname"><span class="pre">E</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.E" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">E</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.E" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital.j">
-<span class="sig-name descname"><span class="pre">j</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.j" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">j</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.j" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital.l">
-<span class="sig-name descname"><span class="pre">l</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.l" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">l</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.l" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital.n">
-<span class="sig-name descname"><span class="pre">n</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.n" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.n" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital.occ">
-<span class="sig-name descname"><span class="pre">occ</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.occ" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">occ</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.occ" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
@@ -1460,42 +1456,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalDescription</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1849-L1855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalDescription</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1849-L1855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of OrbitalDescription(l, E, Type, Rcut, Type2, Rcut2)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.E">
-<span class="sig-name descname"><span class="pre">E</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.E" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">E</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.E" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.Rcut">
-<span class="sig-name descname"><span class="pre">Rcut</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rcut</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.Rcut2">
-<span class="sig-name descname"><span class="pre">Rcut2</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rcut2</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut2" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 5</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.Type">
-<span class="sig-name descname"><span class="pre">Type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Type" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.Type2">
-<span class="sig-name descname"><span class="pre">Type2</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Type2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Type2</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Type2" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.l">
-<span class="sig-name descname"><span class="pre">l</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.l" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">l</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.l" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -1503,73 +1499,73 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PmgVaspPspDirError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PmgVaspPspDirError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1865-L1866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PmgVaspPspDirError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PmgVaspPspDirError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1865-L1866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PmgVaspPspDirError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ValueError</span></code></p>
 <p>Error thrown when PMG_VASP_PSP_DIR is not configured, but POTCAR is requested.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Poscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">true_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector_preamble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L58-L713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Poscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">true_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector_preamble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L58-L713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Represent the data in a POSCAR or CONTCAR file.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.structure" title="Link to this definition"></a></dt>
 <dd><p>Associated Structure.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.comment">
-<span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.comment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.comment" title="Link to this definition"></a></dt>
 <dd><p>Optional comment string.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.true_names">
-<span class="sig-name descname"><span class="pre">true_names</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.true_names" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">true_names</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.true_names" title="Link to this definition"></a></dt>
 <dd><p>Boolean indication whether Poscar contains actual real names parsed
 from either a POTCAR or the POSCAR itself.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.selective_dynamics">
-<span class="sig-name descname"><span class="pre">selective_dynamics</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.selective_dynamics" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">selective_dynamics</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.selective_dynamics" title="Link to this definition"></a></dt>
 <dd><p>Selective dynamics attribute for each site if available.
 A Nx3 array of booleans.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.velocities">
-<span class="sig-name descname"><span class="pre">velocities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.velocities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">velocities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.velocities" title="Link to this definition"></a></dt>
 <dd><p>Velocities for each site (typically read in from a CONTCAR).
 A Nx3 array of floats.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.predictor_corrector">
-<span class="sig-name descname"><span class="pre">predictor_corrector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.predictor_corrector" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">predictor_corrector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.predictor_corrector" title="Link to this definition"></a></dt>
 <dd><p>Predictor corrector coordinates and derivatives for each site;
 i.e. a list of three 1x3 arrays for each site (typically read in from an MD CONTCAR).</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble">
-<span class="sig-name descname"><span class="pre">predictor_corrector_preamble</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">predictor_corrector_preamble</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble" title="Link to this definition"></a></dt>
 <dd><p>Predictor corrector preamble contains the predictor-corrector key,
 POTIM, and thermostat parameters that precede the site-specific predictor corrector data in MD CONTCAR.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.lattice_velocities">
-<span class="sig-name descname"><span class="pre">lattice_velocities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.lattice_velocities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice_velocities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.lattice_velocities" title="Link to this definition"></a></dt>
 <dd><p>Lattice velocities and current lattice (typically read
 in from an MD CONTCAR). A 6x3 array of floats.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.temperature">
-<span class="sig-name descname"><span class="pre">temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.temperature" title="Link to this definition"></a></dt>
 <dd><p>Temperature of velocity Maxwell-Boltzmann initialization.
 Initialized to -1 (MB hasn’t been performed).</p>
 </dd></dl>
@@ -1601,13 +1597,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L641-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L641-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L654-L670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L654-L670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1620,7 +1616,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_for_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L224-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_for_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L224-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read POSCAR from a file.</p>
 <p>The code will try its best to determine the elements in the POSCAR in
 the following order:</p>
@@ -1655,7 +1651,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L287-L541"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L287-L541"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read POSCAR from a string.</p>
 <p>The code will try its best to determine the elements in the POSCAR in
 the following order:</p>
@@ -1689,7 +1685,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L543-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L543-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string to be written as a POSCAR file. By default, site
 symbols are written, which is compatible for VASP &gt;= 5.</p>
 <dl class="field-list simple">
@@ -1717,7 +1713,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.get_string">
-<span class="sig-name descname"><span class="pre">get_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L543-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L543-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_string" title="Link to this definition"></a></dt>
 <dd><p>Return a string to be written as a POSCAR file. By default, site
 symbols are written, which is compatible for VASP &gt;= 5.</p>
 <dl class="field-list simple">
@@ -1745,38 +1741,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice_velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice_velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Lattice velocities in Poscar (including the current lattice vectors).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.natoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.natoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.natoms" title="Link to this definition"></a></dt>
 <dd><p>Sequence of number of sites of each type associated with the Poscar.
 Similar to 7th line in VASP 5+ POSCAR or the 6th line in VASP 4 POSCAR.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id1">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">predictor_corrector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">predictor_corrector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd><p>Predictor corrector in Poscar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id2">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">predictor_corrector_preamble</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">predictor_corrector_preamble</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Predictor corrector preamble in Poscar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id3">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">selective_dynamics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">selective_dynamics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd><p>Selective dynamics in Poscar.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.set_temperature">
-<span class="sig-name descname"><span class="pre">set_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L672-L713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.set_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L672-L713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.set_temperature" title="Link to this definition"></a></dt>
 <dd><p>Initialize the velocities based on Maxwell-Boltzmann distribution.
 Removes linear, but not angular drift (same as VASP).</p>
 <p>Scale the energies to the exact temperature (microcanonical ensemble)
@@ -1793,19 +1789,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.site_symbols">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.site_symbols" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.site_symbols" title="Link to this definition"></a></dt>
 <dd><p>Sequence of symbols associated with the Poscar. Similar to 6th line in VASP 5+ POSCAR.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id4">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd><p>Velocities in Poscar.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L634-L639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L634-L639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write POSCAR to a file. The supported kwargs are the same as those for
 the Poscar.get_str method and are passed through directly.</p>
 </dd></dl>
@@ -1814,7 +1810,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2718-L2850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2718-L2850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read and write POTCAR files for calculations. Consists of a list of PotcarSingle.</p>
 <dl class="field-list simple">
@@ -1837,18 +1833,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.FUNCTIONAL_CHOICES">
-<span class="sig-name descname"><span class="pre">FUNCTIONAL_CHOICES</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('PBE',</span> <span class="pre">'PBE_52',</span> <span class="pre">'PBE_52_W_HASH',</span> <span class="pre">'PBE_54',</span> <span class="pre">'PBE_54_W_HASH',</span> <span class="pre">'PBE_64',</span> <span class="pre">'LDA',</span> <span class="pre">'LDA_52',</span> <span class="pre">'LDA_52_W_HASH',</span> <span class="pre">'LDA_54',</span> <span class="pre">'LDA_54_W_HASH',</span> <span class="pre">'LDA_64',</span> <span class="pre">'PW91',</span> <span class="pre">'LDA_US',</span> <span class="pre">'PW91_US',</span> <span class="pre">'Perdew_Zunger81')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.FUNCTIONAL_CHOICES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FUNCTIONAL_CHOICES</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('PBE',</span> <span class="pre">'PBE_52',</span> <span class="pre">'PBE_52_W_HASH',</span> <span class="pre">'PBE_54',</span> <span class="pre">'PBE_54_W_HASH',</span> <span class="pre">'PBE_64',</span> <span class="pre">'LDA',</span> <span class="pre">'LDA_52',</span> <span class="pre">'LDA_52_W_HASH',</span> <span class="pre">'LDA_54',</span> <span class="pre">'LDA_54_W_HASH',</span> <span class="pre">'LDA_64',</span> <span class="pre">'PW91',</span> <span class="pre">'LDA_US',</span> <span class="pre">'PW91_US',</span> <span class="pre">'Perdew_Zunger81')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.FUNCTIONAL_CHOICES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2768-L2775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2768-L2775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2777-L2786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2777-L2786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1861,7 +1857,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2788-L2814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2788-L2814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads Potcar from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1875,7 +1871,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.set_symbols">
-<span class="sig-name descname"><span class="pre">set_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2825-L2850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.set_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2825-L2850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.set_symbols" title="Link to this definition"></a></dt>
 <dd><p>Initialize the POTCAR from a set of symbols. Currently, the POTCARs can
 be fetched from a location specified in .pmgrc.yaml. Use pmg config
 to add this setting.</p>
@@ -1896,19 +1892,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.spec">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spec</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.spec" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spec</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.spec" title="Link to this definition"></a></dt>
 <dd><p>The atomic symbols and hash of all the atoms in the POTCAR file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.symbols">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.symbols" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.symbols" title="Link to this definition"></a></dt>
 <dd><p>The atomic symbols of all the atoms in the POTCAR file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2816-L2823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2816-L2823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Potcar to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1921,13 +1917,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarSingle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1869-L2652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarSingle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L1869-L2652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Object for a <strong>single</strong> POTCAR. The builder assumes the POTCAR contains
 the complete untouched string “data” and a dict of keywords.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.data" title="Link to this definition"></a></dt>
 <dd><p>POTCAR data as a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1938,7 +1934,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.keywords">
-<span class="sig-name descname"><span class="pre">keywords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.keywords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">keywords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.keywords" title="Link to this definition"></a></dt>
 <dd><p>Keywords parsed from the POTCAR as a dict. All keywords are also
 accessible as attributes in themselves. e.g. potcar.enmax, potcar.encut, etc.</p>
 <dl class="field-list simple">
@@ -1964,13 +1960,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.atomic_no">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_no</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.atomic_no" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_no</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.atomic_no" title="Link to this definition"></a></dt>
 <dd><p>Attempt to return the atomic number based on the VRHFIN keyword.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2371-L2377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2371-L2377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.copy" title="Link to this definition"></a></dt>
 <dd><p>Return a copy of the PotcarSingle.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1981,19 +1977,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.electron_configuration">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electron_configuration</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.electron_configuration" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electron_configuration</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.electron_configuration" title="Link to this definition"></a></dt>
 <dd><p>Electronic configuration of the PotcarSingle.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.element" title="Link to this definition"></a></dt>
 <dd><p>Attempt to return the atomic symbol based on the VRHFIN keyword.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2379-L2400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2379-L2400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read PotcarSingle from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2007,7 +2003,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symbol_and_functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2402-L2442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symbol_and_functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2402-L2442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional" title="Link to this definition"></a></dt>
 <dd><p>Make a PotcarSingle from a symbol and functional.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2024,35 +2020,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.functional">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional" title="Link to this definition"></a></dt>
 <dd><p>Functional associated with PotcarSingle.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.functional_class">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">functional_class</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_class" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">functional_class</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_class" title="Link to this definition"></a></dt>
 <dd><p>Functional class associated with PotcarSingle.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.functional_dir">
-<span class="sig-name descname"><span class="pre">functional_dir</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'LDA':</span> <span class="pre">'POT_LDA_PAW',</span> <span class="pre">'LDA_52':</span> <span class="pre">'POT_LDA_PAW_52',</span> <span class="pre">'LDA_52_W_HASH':</span> <span class="pre">'POTPAW_LDA_52',</span> <span class="pre">'LDA_54':</span> <span class="pre">'POT_LDA_PAW_54',</span> <span class="pre">'LDA_54_W_HASH':</span> <span class="pre">'POTPAW_LDA_54',</span> <span class="pre">'LDA_64':</span> <span class="pre">'POT_LDA_PAW_64',</span> <span class="pre">'LDA_US':</span> <span class="pre">'POT_LDA_US',</span> <span class="pre">'PBE':</span> <span class="pre">'POT_GGA_PAW_PBE',</span> <span class="pre">'PBE_52':</span> <span class="pre">'POT_GGA_PAW_PBE_52',</span> <span class="pre">'PBE_52_W_HASH':</span> <span class="pre">'POTPAW_PBE_52',</span> <span class="pre">'PBE_54':</span> <span class="pre">'POT_GGA_PAW_PBE_54',</span> <span class="pre">'PBE_54_W_HASH':</span> <span class="pre">'POTPAW_PBE_54',</span> <span class="pre">'PBE_64':</span> <span class="pre">'POT_PAW_PBE_64',</span> <span class="pre">'PW91':</span> <span class="pre">'POT_GGA_PAW_PW91',</span> <span class="pre">'PW91_US':</span> <span class="pre">'POT_GGA_US_PW91',</span> <span class="pre">'Perdew_Zunger81':</span> <span class="pre">'POT_LDA_PAW'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_dir" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">functional_dir</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'LDA':</span> <span class="pre">'POT_LDA_PAW',</span> <span class="pre">'LDA_52':</span> <span class="pre">'POT_LDA_PAW_52',</span> <span class="pre">'LDA_52_W_HASH':</span> <span class="pre">'POTPAW_LDA_52',</span> <span class="pre">'LDA_54':</span> <span class="pre">'POT_LDA_PAW_54',</span> <span class="pre">'LDA_54_W_HASH':</span> <span class="pre">'POTPAW_LDA_54',</span> <span class="pre">'LDA_64':</span> <span class="pre">'POT_LDA_PAW_64',</span> <span class="pre">'LDA_US':</span> <span class="pre">'POT_LDA_US',</span> <span class="pre">'PBE':</span> <span class="pre">'POT_GGA_PAW_PBE',</span> <span class="pre">'PBE_52':</span> <span class="pre">'POT_GGA_PAW_PBE_52',</span> <span class="pre">'PBE_52_W_HASH':</span> <span class="pre">'POTPAW_PBE_52',</span> <span class="pre">'PBE_54':</span> <span class="pre">'POT_GGA_PAW_PBE_54',</span> <span class="pre">'PBE_54_W_HASH':</span> <span class="pre">'POTPAW_PBE_54',</span> <span class="pre">'PBE_64':</span> <span class="pre">'POT_PAW_PBE_64',</span> <span class="pre">'PW91':</span> <span class="pre">'POT_GGA_PAW_PW91',</span> <span class="pre">'PW91_US':</span> <span class="pre">'POT_GGA_US_PW91',</span> <span class="pre">'Perdew_Zunger81':</span> <span class="pre">'POT_LDA_PAW'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_dir" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.functional_tags">
-<span class="sig-name descname"><span class="pre">functional_tags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'name'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'class'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'91':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PW91'},</span> <span class="pre">'am':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'AM05'},</span> <span class="pre">'ca':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Perdew-Zunger81'},</span> <span class="pre">'hl':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Hedin-Lundquist'},</span> <span class="pre">'lm':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'Langreth-Mehl-Hu'},</span> <span class="pre">'pb':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'Perdew-Becke'},</span> <span class="pre">'pe':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PBE'},</span> <span class="pre">'ps':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PBEsol'},</span> <span class="pre">'pw':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PW86'},</span> <span class="pre">'rp':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'revPBE'},</span> <span class="pre">'wi':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Wigner</span> <span class="pre">Interpolation'}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_tags" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">functional_tags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'name'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'class'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'91':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PW91'},</span> <span class="pre">'am':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'AM05'},</span> <span class="pre">'ca':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Perdew-Zunger81'},</span> <span class="pre">'hl':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Hedin-Lundquist'},</span> <span class="pre">'lm':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'Langreth-Mehl-Hu'},</span> <span class="pre">'pb':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'Perdew-Becke'},</span> <span class="pre">'pe':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PBE'},</span> <span class="pre">'ps':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PBEsol'},</span> <span class="pre">'pw':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PW86'},</span> <span class="pre">'rp':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'revPBE'},</span> <span class="pre">'wi':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Wigner</span> <span class="pre">Interpolation'}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_tags" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.hash_sha256_from_file">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hash_sha256_from_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.hash_sha256_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hash_sha256_from_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.hash_sha256_from_file" title="Link to this definition"></a></dt>
 <dd><p>SHA256 hash of the POTCAR file as read from the file. None if no SHA256 hash is found.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar">
-<span class="sig-name descname"><span class="pre">identify_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2469-L2528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">identify_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2469-L2528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar" title="Link to this definition"></a></dt>
 <dd><p>Identify the symbol and compatible functionals associated with this PotcarSingle.</p>
 <p>This method checks the summary statistics of either the POTCAR metadadata
 (PotcarSingle._summary_stats[key][“header”] for key in (“keywords”, “stats”) )
@@ -2083,7 +2079,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based">
-<span class="sig-name descname"><span class="pre">identify_potcar_hash_based</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2530-L2652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">identify_potcar_hash_based</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2530-L2652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based" title="Link to this definition"></a></dt>
 <dd><p>Identify the symbol and compatible functionals associated with this PotcarSingle.</p>
 <p>This method checks the MD5 hash of either the POTCAR metadadata (PotcarSingle.md5_header_hash)
 or the entire POTCAR file (PotcarSingle.md5_computed_file_hash) against a database
@@ -2109,7 +2105,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.is_valid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_valid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.is_valid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_valid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.is_valid" title="Link to this definition"></a></dt>
 <dd><p>Check that POTCAR matches reference metadata.
 Parsed metadata is stored in self._summary_stats as a human-readable dict,</p>
 <blockquote>
@@ -2160,30 +2156,30 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.md5_computed_file_hash">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md5_computed_file_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.md5_computed_file_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md5_computed_file_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.md5_computed_file_hash" title="Link to this definition"></a></dt>
 <dd><p>MD5 hash of the entire PotcarSingle.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.md5_header_hash">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md5_header_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.md5_header_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md5_header_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.md5_header_hash" title="Link to this definition"></a></dt>
 <dd><p>MD5 hash of the metadata defining the PotcarSingle.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.nelectrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.nelectrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.nelectrons" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.parse_functions">
-<span class="sig-name descname"><span class="pre">parse_functions</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'COPYR':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'DEXC':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EATOM':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EAUG':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EMMIN':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'ENMAX':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'ENMIN':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'GGA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'ICORE':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'IUNSCR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'LCOR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LEXCH':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'LPAW':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LULTRA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LUNSCR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'NDATA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'POMASS':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'QCUT':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'QGAM':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RAUG':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RCLOC':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RCORE':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RDEP':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RDEPT':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RMAX':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RPACOR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RRKJ':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'RWIGS':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'SHA256':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'STEP':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'TITEL':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'VRHFIN':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'ZVAL':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.parse_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_functions</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'COPYR':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'DEXC':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EATOM':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EAUG':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EMMIN':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'ENMAX':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'ENMIN':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'GGA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'ICORE':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'IUNSCR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'LCOR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LEXCH':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'LPAW':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LULTRA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LUNSCR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'NDATA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'POMASS':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'QCUT':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'QGAM':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RAUG':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RCLOC':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RCORE':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RDEP':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RDEPT':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RMAX':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RPACOR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RRKJ':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'RWIGS':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'SHA256':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'STEP':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'TITEL':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'VRHFIN':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'ZVAL':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.parse_functions" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.potential_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'NC'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PAW'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'US'</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.potential_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'NC'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PAW'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'US'</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.potential_type" title="Link to this definition"></a></dt>
 <dd><p>NC (Norm-conserving), US (Ultra-soft), PAW (Projector augmented wave).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2194,19 +2190,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.sha256_computed_file_hash">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sha256_computed_file_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.sha256_computed_file_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sha256_computed_file_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.sha256_computed_file_hash" title="Link to this definition"></a></dt>
 <dd><p>Compute a SHA256 hash of the PotcarSingle EXCLUDING lines starting with ‘SHA256’ and ‘COPYR’.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.symbol" title="Link to this definition"></a></dt>
 <dd><p>The POTCAR symbol, e.g. W_pv.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar">
-<span class="sig-name descname"><span class="pre">verify_potcar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2444-L2467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verify_potcar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2444-L2467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar" title="Link to this definition"></a></dt>
 <dd><p>Attempt to verify the integrity of the POTCAR data.</p>
 <p>This method checks the whole file (removing only the SHA256
 metadata) against the SHA256 hash in the header if this is found.
@@ -2224,7 +2220,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2362-L2369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2362-L2369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write PotcarSingle to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2237,14 +2233,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.UnknownPotcarWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnknownPotcarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2853-L2854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.UnknownPotcarWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnknownPotcarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2853-L2854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.UnknownPotcarWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning raised when POTCAR hashes do not pass validation.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">object</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2857-L3077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">object</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2857-L3077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Contain a set of VASP input objects corresponding to a run.</p>
 <p>Initialize a VaspInput object with the given input files.</p>
@@ -2267,19 +2263,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2905-L2910"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2905-L2910"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L3022-L3026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L3022-L3026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.copy" title="Link to this definition"></a></dt>
 <dd><p>Deep copy of VaspInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2912-L2927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2912-L2927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -2292,7 +2288,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2986-L3020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2986-L3020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Read in a set of VASP inputs from a directory. Note that only the
 standard INCAR, POSCAR, POTCAR and KPOINTS files are read unless
 optional_filenames is specified.</p>
@@ -2310,31 +2306,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.incar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.incar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.incar" title="Link to this definition"></a></dt>
 <dd><p>INCAR object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.kpoints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.kpoints" title="Link to this definition"></a></dt>
 <dd><p>KPOINTS object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.poscar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.poscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.poscar" title="Link to this definition"></a></dt>
 <dd><p>POSCAR object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.potcar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.potcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.potcar" title="Link to this definition"></a></dt>
 <dd><p>POTCAR or POTCAR.spec object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.run_vasp">
-<span class="sig-name descname"><span class="pre">run_vasp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_cmd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.out'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">err_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.err'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L3028-L3057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.run_vasp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run_vasp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_cmd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.out'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">err_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.err'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L3028-L3057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.run_vasp" title="Link to this definition"></a></dt>
 <dd><p>Write input files and run VASP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2351,7 +2347,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cif_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2929-L2984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cif_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/inputs.py#L2929-L2984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.write_input" title="Link to this definition"></a></dt>
 <dd><p>Write VASP inputs to a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2384,7 +2380,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for parsing and manipulating VASP optical properties calculations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DielectricFunctionCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cder_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kweights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ispin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L36-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DielectricFunctionCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cder_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kweights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ispin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L36-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Post-process VASP optical properties calculations.</p>
 <p>This objects helps load the different parameters from the vasprun.xml file but allows users to override
@@ -2408,50 +2404,50 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 we can dramatically speed up the calculations here by considering only the irreducible kpoints.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cder</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cder</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder" title="Link to this definition"></a></dt>
 <dd><p>Complex CDER from WAVEDER.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_imag">
-<span class="sig-name descname"><span class="pre">cder_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_imag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_imag" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_real">
-<span class="sig-name descname"><span class="pre">cder_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_real" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.cshift">
-<span class="sig-name descname"><span class="pre">cshift</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cshift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cshift</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cshift" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.deltae">
-<span class="sig-name descname"><span class="pre">deltae</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.deltae" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">deltae</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.deltae" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.efermi" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.eigs">
-<span class="sig-name descname"><span class="pre">eigs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.eigs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.eigs" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L119-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L119-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Construct a DielectricFunction from a directory containing
 vasprun.xml and WAVEDER files.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_vasp_objects">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_vasp_objects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vrun</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">waveder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Waveder" title="pymatgen.io.vasp.outputs.Waveder"><span class="pre">Waveder</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L73-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_vasp_objects" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_vasp_objects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vrun</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">waveder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Waveder" title="pymatgen.io.vasp.outputs.Waveder"><span class="pre">Waveder</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L73-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_vasp_objects" title="Link to this definition"></a></dt>
 <dd><p>Construct a DielectricFunction from Vasprun, Kpoint, and Waveder.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2466,7 +2462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.get_epsilon">
-<span class="sig-name descname"><span class="pre">get_epsilon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L148-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.get_epsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_epsilon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L148-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.get_epsilon" title="Link to this definition"></a></dt>
 <dd><p>Compute the frequency dependent dielectric function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2487,27 +2483,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.ismear">
-<span class="sig-name descname"><span class="pre">ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.ismear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.ismear" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.ispin">
-<span class="sig-name descname"><span class="pre">ispin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.ispin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ispin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.ispin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.kweights">
-<span class="sig-name descname"><span class="pre">kweights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.kweights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kweights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.kweights" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.nedos">
-<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.nedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.nedos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.plot_weighted_transition_data">
-<span class="sig-name descname"><span class="pre">plot_weighted_transition_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L212-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.plot_weighted_transition_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_weighted_transition_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L212-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.plot_weighted_transition_data" title="Link to this definition"></a></dt>
 <dd><p>Data for plotting the weight matrix elements as a scatter plot.</p>
 <p>Since the computation of the final spectrum (especially the smearing part)
 is still fairly expensive.  This function can be used to check the values
@@ -2529,25 +2525,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.sigma">
-<span class="sig-name descname"><span class="pre">sigma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.sigma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.sigma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.volume">
-<span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.volume" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.volume" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.delta_func">
-<span class="sig-name descname"><span class="pre">delta_func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L299-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.delta_func" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">delta_func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L299-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.delta_func" title="Link to this definition"></a></dt>
 <dd><p>Replication of VASP’s delta function.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.delta_methfessel_paxton">
-<span class="sig-name descname"><span class="pre">delta_methfessel_paxton</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L275-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.delta_methfessel_paxton" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">delta_methfessel_paxton</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L275-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.delta_methfessel_paxton" title="Link to this definition"></a></dt>
 <dd><p>D_n (x) = exp -x^2 * sum_i=0^n A_i H_2i(x)
 where H is a Hermite polynomial and
 A_i = (-1)^i / ( i! 4^i sqrt(pi) ).</p>
@@ -2555,7 +2551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.epsilon_imag">
-<span class="sig-name descname"><span class="pre">epsilon_imag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kweights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L367-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.epsilon_imag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">epsilon_imag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kweights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L367-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.epsilon_imag" title="Link to this definition"></a></dt>
 <dd><p>Replicate the EPSILON_IMAG function of VASP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2584,7 +2580,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.get_delta">
-<span class="sig-name descname"><span class="pre">get_delta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L321-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.get_delta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_delta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L321-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.get_delta" title="Link to this definition"></a></dt>
 <dd><p>Get the smeared delta function to be added to form the spectrum.</p>
 <p>This replaces the <cite>SLOT</cite> function from VASP. Uses finite differences instead of
 evaluating the delta function since the step function is more likely to have analytic form.</p>
@@ -2609,7 +2605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.get_step">
-<span class="sig-name descname"><span class="pre">get_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L346-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.get_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L346-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.get_step" title="Link to this definition"></a></dt>
 <dd><p>Get the smeared step function to be added to form the spectrum.</p>
 <p>This replaces the <cite>SLOT</cite> function from VASP.</p>
 <dl class="field-list simple">
@@ -2633,7 +2629,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.kramers_kronig">
-<span class="sig-name descname"><span class="pre">kramers_kronig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L442-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.kramers_kronig" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kramers_kronig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L442-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.kramers_kronig" title="Link to this definition"></a></dt>
 <dd><p>Perform the Kramers-Kronig transformation.</p>
 <p>Perform the Kramers-Kronig transformation exactly as VASP does it.
 The input eps should be complex and the imaginary part of the dielectric function
@@ -2660,13 +2656,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.step_func">
-<span class="sig-name descname"><span class="pre">step_func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L310-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.step_func" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">step_func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L310-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.step_func" title="Link to this definition"></a></dt>
 <dd><p>Replication of VASP’s step function.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.step_methfessel_paxton">
-<span class="sig-name descname"><span class="pre">step_methfessel_paxton</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/optics.py#L287-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.step_methfessel_paxton" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">step_methfessel_paxton</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/optics.py#L287-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.step_methfessel_paxton" title="Link to this definition"></a></dt>
 <dd><p>S_n (x) = (1 + erf x)/2 - exp -x^2 * sum_i=1^n A_i H_{2i-1}(x)
 where H is a Hermite polynomial and
 A_i = (-1)^i / ( i! 4^i sqrt(pi) ).</p>
@@ -2678,7 +2674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for reading/manipulating/writing VASP output files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.BSVasprun">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSVasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1725-L1918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSVasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L1723-L1916"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><code class="xref py py-class docutils literal notranslate"><span class="pre">Vasprun</span></code></a></p>
 <p>A highly optimized version of Vasprun that parses only eigenvalues for
 bandstructures. All other properties like structures, parameters,
@@ -2709,7 +2705,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.BSVasprun.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1834-L1918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L1832-L1916"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation.</p>
 </dd></dl>
 
@@ -2717,7 +2713,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Chgcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Chgcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3792-L3838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Chgcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3790-L3836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>CHGCAR file reader.</p>
 <dl class="field-list simple">
@@ -2731,7 +2727,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Chgcar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3822-L3833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3820-L3831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a CHGCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2745,7 +2741,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Chgcar.net_magnetization">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">net_magnetization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.net_magnetization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">net_magnetization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.net_magnetization" title="Link to this definition"></a></dt>
 <dd><p>Net magnetic moment from Chgcar.</p>
 </dd></dl>
 
@@ -2753,12 +2749,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dynmat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4690-L4760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dynmat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4688-L4758"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>DYNMAT file reader.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.data" title="Link to this definition"></a></dt>
 <dd><p>A nested dict containing the DYNMAT data of the form:
 [atom &lt;int&gt;][disp &lt;int&gt;][‘dispvec’] =</p>
 <blockquote>
@@ -2783,7 +2779,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies">
-<span class="sig-name descname"><span class="pre">get_phonon_frequencies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4728-L4740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_frequencies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4726-L4738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies" title="Link to this definition"></a></dt>
 <dd><p>Calculate phonon frequencies.</p>
 <p>WARNING: This method is most likely incorrect or suboptimal,
 hence for demonstration purposes only.</p>
@@ -2791,25 +2787,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.masses">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">masses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.masses" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">masses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.masses" title="Link to this definition"></a></dt>
 <dd><p>The list of atomic masses.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.natoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.natoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.natoms" title="Link to this definition"></a></dt>
 <dd><p>The number of atoms.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.ndisps">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ndisps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.ndisps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ndisps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.ndisps" title="Link to this definition"></a></dt>
 <dd><p>The number of displacements.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.nspecs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspecs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.nspecs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspecs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.nspecs" title="Link to this definition"></a></dt>
 <dd><p>The number of species.</p>
 </dd></dl>
 
@@ -2817,12 +2813,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eigenval</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5363-L5498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eigenval</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5361-L5496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>EIGENVAL file reader.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.filename">
-<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.filename" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.filename" title="Link to this definition"></a></dt>
 <dd><p>The input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2833,7 +2829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.occu_tol">
-<span class="sig-name descname"><span class="pre">occu_tol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.occu_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">occu_tol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.occu_tol" title="Link to this definition"></a></dt>
 <dd><p>Tolerance for determining occupation in band properties.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2844,7 +2840,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.ispin">
-<span class="sig-name descname"><span class="pre">ispin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.ispin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ispin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.ispin" title="Link to this definition"></a></dt>
 <dd><p>Spin polarization tag.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2855,7 +2851,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.nelect">
-<span class="sig-name descname"><span class="pre">nelect</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nelect" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nelect</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nelect" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2866,7 +2862,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.nkpt">
-<span class="sig-name descname"><span class="pre">nkpt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nkpt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nkpt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nkpt" title="Link to this definition"></a></dt>
 <dd><p>Number of kpoints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2877,7 +2873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nbands" title="Link to this definition"></a></dt>
 <dd><p>Number of bands.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2888,7 +2884,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.kpoints" title="Link to this definition"></a></dt>
 <dd><p>List of kpoints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2899,7 +2895,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.kpoints_weights">
-<span class="sig-name descname"><span class="pre">kpoints_weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.kpoints_weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints_weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.kpoints_weights" title="Link to this definition"></a></dt>
 <dd><p>Weights of each kpoint in the BZ, should sum to 1.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2910,7 +2906,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.eigenvalues">
-<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>Eigenvalues as a dict of {(spin): np.ndarray(shape=(nkpt, nbands, 2))}.
 This representation is based on actual ordering in VASP and is meant as an intermediate representation
 to be converted into proper objects. The kpoint index is 0-based (unlike the 1-based indexing in VASP).</p>
@@ -2936,7 +2932,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.eigenvalue_band_properties">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalue_band_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.eigenvalue_band_properties" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalue_band_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.eigenvalue_band_properties" title="Link to this definition"></a></dt>
 <dd><p>Band properties from the eigenvalues as a tuple of
 (band gap, cbm, vbm, is_band_gap_direct).
 In the case of separate_spins=True,
@@ -2949,7 +2945,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Elfcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Elfcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3841-L3893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Elfcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3839-L3891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>Read an ELFCAR file which contains the Electron Localization Function (ELF).</p>
 <p>For ELF, “total” key refers to Spin.up, and “diff” refers to Spin.down.</p>
@@ -2964,7 +2960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Elfcar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3876-L3888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3874-L3886"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a ELFCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2978,7 +2974,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Elfcar.get_alpha">
-<span class="sig-name descname"><span class="pre">get_alpha</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3890-L3893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.get_alpha" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_alpha</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3888-L3891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.get_alpha" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter alpha where ELF = 1/(1 + alpha^2).</p>
 </dd></dl>
 
@@ -2986,69 +2982,69 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointOptProps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_magnetisation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_has_errors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L168-L182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointOptProps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_magnetisation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_has_errors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L166-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Simple container class to store KPOINTS_OPT data in a separate namespace. Used by Vasprun.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints">
-<span class="sig-name descname"><span class="pre">actual_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">actual_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints_weights">
-<span class="sig-name descname"><span class="pre">actual_kpoints_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints_weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">actual_kpoints_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints_weights" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.dos_has_errors">
-<span class="sig-name descname"><span class="pre">dos_has_errors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.dos_has_errors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dos_has_errors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.dos_has_errors" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.efermi" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.eigenvalues">
-<span class="sig-name descname"><span class="pre">eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.eigenvalues" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.idos">
-<span class="sig-name descname"><span class="pre">idos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.idos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">idos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.idos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.kpoints" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.pdos">
-<span class="sig-name descname"><span class="pre">pdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.pdos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.projected_eigenvalues">
-<span class="sig-name descname"><span class="pre">projected_eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.projected_eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projected_eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.projected_eigenvalues" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.projected_magnetisation">
-<span class="sig-name descname"><span class="pre">projected_magnetisation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.projected_magnetisation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projected_magnetisation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.projected_magnetisation" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.tdos">
-<span class="sig-name descname"><span class="pre">tdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.tdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.tdos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Locpot">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Locpot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3766-L3789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Locpot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3764-L3787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>LOCPOT file reader.</p>
 <dl class="field-list simple">
@@ -3061,7 +3057,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Locpot.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3778-L3789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3776-L3787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a LOCPOT file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3077,7 +3073,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Oszicar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4320-L4402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Oszicar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4318-L4400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>OSZICAR parser for VASP.</p>
 <p>In general, while OSZICAR is useful for a quick look at the
@@ -3085,7 +3081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 instead, which gives far richer information.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.electronic_steps">
-<span class="sig-name descname"><span class="pre">electronic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.electronic_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electronic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.electronic_steps" title="Link to this definition"></a></dt>
 <dd><p>All electronic steps as a list of list of dict. e.g.
 [[{“rms”: 160.0, “E”: 4507.24605593, “dE”: 4507.2, “N”: 1, “deps”: -17777.0, “ncg”: 16576}, …], [….]
 where electronic_steps[index] refers the list of electronic steps in one ionic_step,
@@ -3101,7 +3097,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.ionic_steps">
-<span class="sig-name descname"><span class="pre">ionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.ionic_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.ionic_steps" title="Link to this definition"></a></dt>
 <dd><p>All ionic_steps as a list of dict, e.g.
 [{“dE”: -526.36, “E0”: -526.36024, “mag”: 0.0, “F”: -526.36024}, …]
 This is the typical output from VASP at the end of each ionic step. The stored dict might be different
@@ -3120,7 +3116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.all_energies">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.all_energies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.all_energies" title="Link to this definition"></a></dt>
 <dd><p>Compilation of all energies from all electronic steps and ionic steps
 as a tuple of list of energies, e.g.
 ((4507.24605593, 143.824705755, -512.073149912, …), …).</p>
@@ -3128,20 +3124,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4397-L4402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4395-L4400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.final_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.final_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.final_energy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1921-L3568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L1919-L3566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parser for data in OUTCAR that is not available in Vasprun.xml.</p>
 <p>Note, this class works a bit differently than most of the other
@@ -3151,7 +3147,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 are always present.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.magnetization">
-<span class="sig-name descname"><span class="pre">magnetization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.magnetization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">magnetization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.magnetization" title="Link to this definition"></a></dt>
 <dd><p>Magnetization on each ion as a tuple of dict, e.g.
 ({“d”: 0.0, “p”: 0.003, “s”: 0.002, “tot”: 0.005}, … )</p>
 <dl class="field-list simple">
@@ -3163,7 +3159,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.chemical_shielding">
-<span class="sig-name descname"><span class="pre">chemical_shielding</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.chemical_shielding" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chemical_shielding</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.chemical_shielding" title="Link to this definition"></a></dt>
 <dd><p>Chemical shielding on each ion as a dictionary with core and valence contributions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3174,7 +3170,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor">
-<span class="sig-name descname"><span class="pre">unsym_cs_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unsym_cs_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor" title="Link to this definition"></a></dt>
 <dd><p>Unsymmetrized chemical shielding tensor matrixes on each ion as a list.
 e.g. [[[sigma11, sigma12, sigma13], [sigma21, sigma22, sigma23], [sigma31, sigma32, sigma33]], …]</p>
 <dl class="field-list simple">
@@ -3186,7 +3182,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.cs_g0_contribution">
-<span class="sig-name descname"><span class="pre">cs_g0_contribution</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.cs_g0_contribution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cs_g0_contribution</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.cs_g0_contribution" title="Link to this definition"></a></dt>
 <dd><p>G=0 contribution to chemical shielding. 2D rank 3 matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3197,7 +3193,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.cs_core_contribution">
-<span class="sig-name descname"><span class="pre">cs_core_contribution</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.cs_core_contribution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cs_core_contribution</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.cs_core_contribution" title="Link to this definition"></a></dt>
 <dd><p>Core contribution to chemical shielding. dict. e.g.
 {‘Mg’: -412.8, ‘C’: -200.5, ‘O’: -271.1}</p>
 <dl class="field-list simple">
@@ -3209,7 +3205,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.efg">
-<span class="sig-name descname"><span class="pre">efg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.efg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.efg" title="Link to this definition"></a></dt>
 <dd><p>Electric Field Gradient (EFG) tensor on each ion as a tuple of dict, e.g.
 ({“cq”: 0.1, “eta”, 0.2, “nuclear_quadrupole_moment”: 0.3}, {“cq”: 0.7, “eta”, 0.8,
 “nuclear_quadrupole_moment”: 0.9}, …)</p>
@@ -3222,7 +3218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.charge">
-<span class="sig-name descname"><span class="pre">charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.charge" title="Link to this definition"></a></dt>
 <dd><p>Charge on each ion as a tuple of dict, e.g.
 ({“p”: 0.154, “s”: 0.078, “d”: 0.0, “tot”: 0.232}, …)</p>
 <dl class="field-list simple">
@@ -3234,7 +3230,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.is_stopped">
-<span class="sig-name descname"><span class="pre">is_stopped</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.is_stopped" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_stopped</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.is_stopped" title="Link to this definition"></a></dt>
 <dd><p>True if OUTCAR is from a stopped run (using STOPCAR, see VASP Manual).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3245,7 +3241,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.run_stats">
-<span class="sig-name descname"><span class="pre">run_stats</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.run_stats" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run_stats</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.run_stats" title="Link to this definition"></a></dt>
 <dd><p>Various useful run stats as a dict including “System time (sec)”, “Total CPU time used (sec)”,
 “Elapsed time (sec)”, “Maximum memory used (kb)”, “Average memory used (kb)”, “User time (sec)”, “cores”.</p>
 <dl class="field-list simple">
@@ -3257,7 +3253,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.elastic_tensor">
-<span class="sig-name descname"><span class="pre">elastic_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.elastic_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elastic_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.elastic_tensor" title="Link to this definition"></a></dt>
 <dd><p>Total elastic moduli (Kbar) is given in a 6x6 array matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3268,7 +3264,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.drift">
-<span class="sig-name descname"><span class="pre">drift</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.drift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">drift</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.drift" title="Link to this definition"></a></dt>
 <dd><p>Total drift for each step in eV/Atom.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3279,7 +3275,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.ngf">
-<span class="sig-name descname"><span class="pre">ngf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.ngf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ngf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.ngf" title="Link to this definition"></a></dt>
 <dd><p>Dimensions for the Augmentation grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3290,7 +3286,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.sampling_radii">
-<span class="sig-name descname"><span class="pre">sampling_radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.sampling_radii" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sampling_radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.sampling_radii" title="Link to this definition"></a></dt>
 <dd><p>Size of the sampling radii in VASP for the test charges for the electrostatic
 potential at each atom. Total array size is the number of elements present in the calculation.</p>
 <dl class="field-list simple">
@@ -3302,7 +3298,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.electrostatic_potential">
-<span class="sig-name descname"><span class="pre">electrostatic_potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.electrostatic_potential" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrostatic_potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.electrostatic_potential" title="Link to this definition"></a></dt>
 <dd><p>Average electrostatic potential at each atomic position in order of
 the atoms in POSCAR.</p>
 <dl class="field-list simple">
@@ -3314,7 +3310,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.final_energy_contribs">
-<span class="sig-name descname"><span class="pre">final_energy_contribs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy_contribs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_energy_contribs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy_contribs" title="Link to this definition"></a></dt>
 <dd><p>Individual contributions to the total final energy as a dictionary.
 Include contributions from keys, e.g.:
 {‘DENC’: -505778.5184347, ‘EATOM’: 15561.06492564, ‘EBANDS’: -804.53201231, ‘EENTRO’: -0.08932659,
@@ -3329,7 +3325,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3340,7 +3336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.filename">
-<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.filename" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.filename" title="Link to this definition"></a></dt>
 <dd><p>Filename.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3351,7 +3347,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.final_energy">
-<span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy" title="Link to this definition"></a></dt>
 <dd><p>Final energy after extrapolation of sigma back to 0, i.e. energy(sigma-&gt;0).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3362,7 +3358,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.final_energy_wo_entrp">
-<span class="sig-name descname"><span class="pre">final_energy_wo_entrp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy_wo_entrp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_energy_wo_entrp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy_wo_entrp" title="Link to this definition"></a></dt>
 <dd><p>Final energy before extrapolation of sigma, i.e. energy without entropy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3373,7 +3369,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.final_fr_energy">
-<span class="sig-name descname"><span class="pre">final_fr_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_fr_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_fr_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_fr_energy" title="Link to this definition"></a></dt>
 <dd><p>Final “free energy”, i.e. free energy TOTEN.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3384,7 +3380,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.has_onsite_density_matrices">
-<span class="sig-name descname"><span class="pre">has_onsite_density_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.has_onsite_density_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_onsite_density_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.has_onsite_density_matrices" title="Link to this definition"></a></dt>
 <dd><p>Whether onsite density matrices have been set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3395,7 +3391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.lcalcpol">
-<span class="sig-name descname"><span class="pre">lcalcpol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lcalcpol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.lcalcpol" title="Link to this definition"></a></dt>
 <dd><p>If LCALCPOL has been set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3406,7 +3402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.lepsilon">
-<span class="sig-name descname"><span class="pre">lepsilon</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lepsilon</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.lepsilon" title="Link to this definition"></a></dt>
 <dd><p>If LEPSILON has been set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3417,7 +3413,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.nelect">
-<span class="sig-name descname"><span class="pre">nelect</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.nelect" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nelect</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.nelect" title="Link to this definition"></a></dt>
 <dd><p>Returns the number of electrons in the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3428,7 +3424,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.spin">
-<span class="sig-name descname"><span class="pre">spin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.spin" title="Link to this definition"></a></dt>
 <dd><p>If spin-polarization was enabled via ISPIN.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3439,7 +3435,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.total_mag">
-<span class="sig-name descname"><span class="pre">total_mag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.total_mag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">total_mag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.total_mag" title="Link to this definition"></a></dt>
 <dd><p>Total magnetization (in terms of the number of unpaired electrons).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3460,13 +3456,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3432-L3497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3430-L3495"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten">
-<span class="sig-name descname"><span class="pre">read_avg_core_poten</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3394-L3430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_avg_core_poten</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3392-L3428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten" title="Link to this definition"></a></dt>
 <dd><p>Read the core potential at each ionic step.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3481,7 +3477,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding">
-<span class="sig-name descname"><span class="pre">read_chemical_shielding</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2493-L2524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_chemical_shielding</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2491-L2522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding" title="Link to this definition"></a></dt>
 <dd><p>Parse the NMR chemical shieldings data. Only the second part “absolute, valence and core”
 will be parsed. And only the three right most field (ISO_SHIELDING, SPAN, SKEW) will be retrieved.</p>
 <dl class="simple">
@@ -3492,7 +3488,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen">
-<span class="sig-name descname"><span class="pre">read_core_state_eigen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3351-L3392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_core_state_eigen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3349-L3390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen" title="Link to this definition"></a></dt>
 <dd><p>Read the core state eigenenergies at each ionic step.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3511,7 +3507,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_corrections">
-<span class="sig-name descname"><span class="pre">read_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2714-L2733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_corrections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2712-L2731"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_corrections" title="Link to this definition"></a></dt>
 <dd><p>Read the dipol qudropol corrections into
 self.data[“dipol_quadrupol_correction”].</p>
 <dl class="field-list simple">
@@ -3526,7 +3522,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution">
-<span class="sig-name descname"><span class="pre">read_cs_core_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2549-L2567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cs_core_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2547-L2565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution" title="Link to this definition"></a></dt>
 <dd><p>Parse the core contribution of NMR chemical shielding.</p>
 <dl class="simple">
 <dt>Set self.data[“cs_core_contribution”] as:</dt><dd><p>list[list]: G0 contribution matrix.</p>
@@ -3536,7 +3532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution">
-<span class="sig-name descname"><span class="pre">read_cs_g0_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2526-L2547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cs_g0_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2524-L2545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution" title="Link to this definition"></a></dt>
 <dd><p>Parse the G0 contribution of NMR chemical shielding.</p>
 <dl class="simple">
 <dt>Set self.data[“cs_g0_contribution”] as:</dt><dd><p>list[list]: G0 contribution matrix.</p>
@@ -3546,7 +3542,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors">
-<span class="sig-name descname"><span class="pre">read_cs_raw_symmetrized_tensors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2569-L2604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cs_raw_symmetrized_tensors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2567-L2602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors" title="Link to this definition"></a></dt>
 <dd><p>Parse the matrix form of NMR tensor before corrected to table.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3557,7 +3553,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor">
-<span class="sig-name descname"><span class="pre">read_elastic_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2653-L2664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_elastic_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2651-L2662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parse the elastic tensor data.</p>
 <dl class="simple">
 <dt>Set self.data[“elastic_tensor”] as:</dt><dd><p>6x6 array corresponding to the elastic tensor from the OUTCAR.</p>
@@ -3567,13 +3563,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential">
-<span class="sig-name descname"><span class="pre">read_electrostatic_potential</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2396-L2415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_electrostatic_potential</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2394-L2413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential" title="Link to this definition"></a></dt>
 <dd><p>Parse the eletrostatic potential for the last ionic step.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift">
-<span class="sig-name descname"><span class="pre">read_fermi_contact_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3499-L3568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_fermi_contact_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3497-L3566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift" title="Link to this definition"></a></dt>
 <dd><p>Read Fermi contact (isotropic) hyperfine coupling parameter.</p>
 <p>Output example:
 Fermi contact (isotropic) hyperfine coupling parameter (MHz)
@@ -3593,7 +3589,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric">
-<span class="sig-name descname"><span class="pre">read_freq_dielectric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2434-L2491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_freq_dielectric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2432-L2489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric" title="Link to this definition"></a></dt>
 <dd><p>Parse the frequency dependent dielectric function (obtained with
 LOPTICS). Frequencies (in eV) are in self.frequencies, and dielectric
 tensor function is given as self.dielectric_tensor_function.</p>
@@ -3601,7 +3597,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_igpar">
-<span class="sig-name descname"><span class="pre">read_igpar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2774-L2883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_igpar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_igpar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2772-L2881"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_igpar" title="Link to this definition"></a></dt>
 <dd><p>Read IGPAR.</p>
 <p>See VASP sections “LBERRY, IGPAR, NPPSTR, DIPOL” for info on
 what these are.</p>
@@ -3618,7 +3614,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor">
-<span class="sig-name descname"><span class="pre">read_internal_strain_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2885-L2929"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_internal_strain_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2883-L2927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor" title="Link to this definition"></a></dt>
 <dd><p>Read the internal strain tensor and populates
 self.internal_strain_tensor with an array of voigt notation
 tensors for each site.</p>
@@ -3626,28 +3622,28 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_lcalcpol">
-<span class="sig-name descname"><span class="pre">read_lcalcpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3213-L3316"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_lcalcpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3211-L3314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lcalcpol" title="Link to this definition"></a></dt>
 <dd><p>Read the LCALCPOL.</p>
 <p>TODO: Document the actual variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_lepsilon">
-<span class="sig-name descname"><span class="pre">read_lepsilon</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2931-L3085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_lepsilon</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2929-L3083"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon" title="Link to this definition"></a></dt>
 <dd><p>Read a LEPSILON run.</p>
 <p>TODO: Document the actual variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic">
-<span class="sig-name descname"><span class="pre">read_lepsilon_ionic</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3087-L3211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_lepsilon_ionic</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3085-L3209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic" title="Link to this definition"></a></dt>
 <dd><p>Read the ionic component of a LEPSILON run.</p>
 <p>TODO: Document the actual variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_neb">
-<span class="sig-name descname"><span class="pre">read_neb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2735-L2772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_neb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_neb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2733-L2770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_neb" title="Link to this definition"></a></dt>
 <dd><p>Read NEB data. This only works with OUTCARs from both normal
 VASP NEB calculations or from the CI NEB method implemented by
 Henkelman et al.</p>
@@ -3674,7 +3670,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_nmr_efg">
-<span class="sig-name descname"><span class="pre">read_nmr_efg</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2624-L2651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_nmr_efg</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2622-L2649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg" title="Link to this definition"></a></dt>
 <dd><p>Parse the NMR Electric Field Gradient interpreted values.</p>
 <dl class="simple">
 <dt>Set self.data[“efg”] as:</dt><dd><p>Electric Field Gradient tensors as a list of dict in the order of atoms from OUTCAR.
@@ -3685,7 +3681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor">
-<span class="sig-name descname"><span class="pre">read_nmr_efg_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2606-L2622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_nmr_efg_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2604-L2620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parses the NMR Electric Field Gradient Raw Tensors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3696,7 +3692,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices">
-<span class="sig-name descname"><span class="pre">read_onsite_density_matrices</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2674-L2712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_onsite_density_matrices</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2672-L2710"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices" title="Link to this definition"></a></dt>
 <dd><p>Parse the onsite density matrices.</p>
 <dl class="simple">
 <dt>Set self.data[“onsite_density_matrices”] as:</dt><dd><p>List with index corresponding to atom index in Structure.</p>
@@ -3706,7 +3702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_pattern">
-<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">patterns:</span> <span class="pre">dict[str,</span> <span class="pre">str],</span> <span class="pre">reverse:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">terminate_on_match:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2280-L2317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">patterns:</span> <span class="pre">dict[str,</span> <span class="pre">str],</span> <span class="pre">reverse:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">terminate_on_match:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2278-L2315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pattern" title="Link to this definition"></a></dt>
 <dd><p>General pattern reading. Use monty’s regrep method and take the same
 arguments.</p>
 <dl class="field-list simple">
@@ -3736,19 +3732,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor">
-<span class="sig-name descname"><span class="pre">read_piezo_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2666-L2672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_piezo_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2664-L2670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parse the piezo tensor data.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval">
-<span class="sig-name descname"><span class="pre">read_pseudo_zval</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3318-L3349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pseudo_zval</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3316-L3347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval" title="Link to this definition"></a></dt>
 <dd><p>Create a pseudopotential ZVAL dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_table_pattern">
-<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">first_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2319-L2394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_table_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">first_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L2317-L2392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_table_pattern" title="Link to this definition"></a></dt>
 <dd><p>Parse table-like data. A table composes of three parts: header,
 main body, footer. All the data matches “row pattern” in the main body
 will be returned.</p>
@@ -3794,7 +3790,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Procar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3896-L4317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Procar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3894-L4315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>PROCAR file reader.</p>
 <p>Updated to use code from easyunfold (<a class="reference external" href="https://smtg-bham.github.io/easyunfold">https://smtg-bham.github.io/easyunfold</a>; band-structure
@@ -3803,7 +3799,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 normalisation per band, quick orbital sub-selection etc) is needed.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.data" title="Link to this definition"></a></dt>
 <dd><p>The PROCAR data of the form below. It should VASP uses 1-based indexing,
 but all indices are converted to 0-based here.
 { spin: nd.array accessed with (k-point index, band index, ion index, orbital index) }</p>
@@ -3816,7 +3812,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.weights">
-<span class="sig-name descname"><span class="pre">weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.weights" title="Link to this definition"></a></dt>
 <dd><p>The weights associated with each k-point as an nd.array of length nkpoints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3827,7 +3823,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.phase_factors">
-<span class="sig-name descname"><span class="pre">phase_factors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.phase_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">phase_factors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.phase_factors" title="Link to this definition"></a></dt>
 <dd><p>Phase factors, where present (e.g. LORBIT = 12). A dict of the form:
 { spin: complex nd.array accessed with (k-point index, band index, ion index, orbital index) }</p>
 <dl class="field-list simple">
@@ -3839,7 +3835,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nbands" title="Link to this definition"></a></dt>
 <dd><p>Number of bands.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3850,7 +3846,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.nkpoints">
-<span class="sig-name descname"><span class="pre">nkpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nkpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nkpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nkpoints" title="Link to this definition"></a></dt>
 <dd><p>Number of k-points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3861,7 +3857,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.nions">
-<span class="sig-name descname"><span class="pre">nions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nions" title="Link to this definition"></a></dt>
 <dd><p>Number of ions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3872,7 +3868,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.nspins">
-<span class="sig-name descname"><span class="pre">nspins</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nspins" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nspins</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nspins" title="Link to this definition"></a></dt>
 <dd><p>Number of spins.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3883,7 +3879,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.is_soc">
-<span class="sig-name descname"><span class="pre">is_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.is_soc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.is_soc" title="Link to this definition"></a></dt>
 <dd><p>Whether the PROCAR contains spin-orbit coupling (LSORBIT = True) data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3894,7 +3890,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.kpoints" title="Link to this definition"></a></dt>
 <dd><p>The k-points as an nd.array of shape (nkpoints, 3).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3905,7 +3901,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.occupancies">
-<span class="sig-name descname"><span class="pre">occupancies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.occupancies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">occupancies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.occupancies" title="Link to this definition"></a></dt>
 <dd><p>The occupancies of the bands as a dict of the form:
 { spin: nd.array accessed with (k-point index, band index) }</p>
 <dl class="field-list simple">
@@ -3917,7 +3913,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.eigenvalues">
-<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>The eigenvalues of the bands as a dict of the form:
 { spin: nd.array accessed with (k-point index, band index) }</p>
 <dl class="field-list simple">
@@ -3929,7 +3925,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.xyz_data">
-<span class="sig-name descname"><span class="pre">xyz_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.xyz_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xyz_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.xyz_data" title="Link to this definition"></a></dt>
 <dd><p>The PROCAR projections data along the x,y and z magnetisation projection
 directions, with is_soc = True (see VASP wiki for more info).
 { ‘x’/’y’/’z’: nd.array accessed with (k-point index, band index, ion index, orbital index) }</p>
@@ -3947,7 +3943,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.get_occupation">
-<span class="sig-name descname"><span class="pre">get_occupation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4291-L4317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_occupation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_occupation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4289-L4315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_occupation" title="Link to this definition"></a></dt>
 <dd><p>Get the occupation for a particular orbital of a particular atom.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3971,7 +3967,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.get_projection_on_elements">
-<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4261-L4289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_projection_on_elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4259-L4287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_projection_on_elements" title="Link to this definition"></a></dt>
 <dd><p>Get a dict of projections on elements.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3988,7 +3984,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.read">
-<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3940-L4039"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.read" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3938-L4037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.read" title="Link to this definition"></a></dt>
 <dd><p>Read in PROCAR projections data, possibly from multiple files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4001,67 +3997,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.UnconvergedVASPWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnconvergedVASPWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5750-L5751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.UnconvergedVASPWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnconvergedVASPWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5748-L5749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.UnconvergedVASPWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Warning</span></code></p>
 <p>Warning for unconverged VASP run.</p>
 </dd></dl>
 
-<dl class="py class">
-<dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VaspDir">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspDir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5754-L5849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspDir" title="Link to this definition"></a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code></p>
-<p>User-friendly class to access all files in a VASP calculation directory as pymatgen objects in a dict.
-Note that the files are lazily parsed to minimize initialization costs since not all files will be needed by all
-users.</p>
-<p>Example:</p>
-<p><code class="docutils literal notranslate"><span class="pre">`</span>
-<span class="pre">d</span> <span class="pre">=</span> <span class="pre">VaspDir(&quot;.&quot;)</span>
-<span class="pre">print(d[&quot;INCAR&quot;][&quot;NELM&quot;])</span>
-<span class="pre">print(d[&quot;vasprun.xml&quot;].parameters)</span>
-<span class="pre">`</span></code></p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>dirname</strong> – The directory containing the VASP calculation as a string or Path.</p>
-</dd>
-</dl>
-<dl class="py attribute">
-<dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VaspDir.FILE_MAPPINGS">
-<span class="sig-name descname"><span class="pre">FILE_MAPPINGS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CHGCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Chgcar'&gt;,</span> <span class="pre">'CONTCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Poscar'&gt;,</span> <span class="pre">'DYNMAT':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Dynmat'&gt;,</span> <span class="pre">'EIGENVAL':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Eigenval'&gt;,</span> <span class="pre">'ELFCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Elfcar'&gt;,</span> <span class="pre">'IBZKPT':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Kpoints'&gt;,</span> <span class="pre">'INCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Incar'&gt;,</span> <span class="pre">'KPOINTS':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Kpoints'&gt;,</span> <span class="pre">'LOCPOT':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Locpot'&gt;,</span> <span class="pre">'OSZICAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Oszicar'&gt;,</span> <span class="pre">'OUTCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Outcar'&gt;,</span> <span class="pre">'POSCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Poscar'&gt;,</span> <span class="pre">'POTCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Potcar'&gt;,</span> <span class="pre">'PROCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Procar'&gt;,</span> <span class="pre">'WAVECAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Wavecar'&gt;,</span> <span class="pre">'WAVEDER':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Waveder'&gt;,</span> <span class="pre">'WSWQ':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.WSWQ'&gt;,</span> <span class="pre">'XDATCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Xdatcar'&gt;,</span> <span class="pre">'vasprun':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Vasprun'&gt;}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspDir.FILE_MAPPINGS" title="Link to this definition"></a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VaspDir.get_files_by_name">
-<span class="sig-name descname"><span class="pre">get_files_by_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5842-L5849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspDir.get_files_by_name" title="Link to this definition"></a></dt>
-<dd><p>Returns all files with a given name. E.g., if you want all the OUTCAR files, set name=”OUTCAR”.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p>object from VaspDir[filename]}</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>{filename</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VaspDir.reset">
-<span class="sig-name descname"><span class="pre">reset</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5803-L5810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspDir.reset" title="Link to this definition"></a></dt>
-<dd><p>Reset all loaded files and recheck the directory for files. Use this when the contents of the directory has
-changed.</p>
-</dd></dl>
-
-</dd></dl>
-
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VaspParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4405-L4406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4403-L4404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>Exception class for VASP parsing.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Vasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exception_on_bad_xml</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L185-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Vasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exception_on_bad_xml</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L183-L1720"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Vastly improved cElementTree-based parser for vasprun.xml files. Uses
 iterparse to support incremental parsing of large files.
@@ -4070,7 +4020,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p><strong>VASP results</strong></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.ionic_steps">
-<span class="sig-name descname"><span class="pre">ionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.ionic_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.ionic_steps" title="Link to this definition"></a></dt>
 <dd><p>All ionic steps in the run as a list of {“structure”: structure at end of run,
 “electronic_steps”: {All electronic step data in vasprun file}, “stresses”: stress matrix}.</p>
 <dl class="field-list simple">
@@ -4082,7 +4032,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.tdos">
-<span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.tdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.tdos" title="Link to this definition"></a></dt>
 <dd><p>Total dos calculated at the end of run. Note that this is rounded to 4 decimal
 places by VASP.</p>
 <dl class="field-list simple">
@@ -4094,7 +4044,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.idos">
-<span class="sig-name descname"><span class="pre">idos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.idos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">idos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.idos" title="Link to this definition"></a></dt>
 <dd><p>Integrated dos calculated at the end of run. Rounded to 4 decimal places by VASP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4105,7 +4055,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.pdos">
-<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.pdos" title="Link to this definition"></a></dt>
 <dd><p>List of list of PDos objects. Access as pdos[atomindex][orbitalindex].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4116,7 +4066,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4127,7 +4077,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.eigenvalues">
-<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>Final eigenvalues as a dict of {(spin, kpoint index):[[eigenvalue, occu]]}.
 The kpoint index is 0-based (unlike the 1-based indexing in VASP).</p>
 <dl class="field-list simple">
@@ -4139,7 +4089,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.projected_eigenvalues">
-<span class="sig-name descname"><span class="pre">projected_eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.projected_eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projected_eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.projected_eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>Final projected eigenvalues as a dict of {spin: nd-array}.
 To access a particular value, you need to do
 Vasprun.projected_eigenvalues[spin][kpoint index][band index][atom index][orbital_index].
@@ -4153,7 +4103,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.projected_magnetisation">
-<span class="sig-name descname"><span class="pre">projected_magnetisation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.projected_magnetisation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projected_magnetisation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.projected_magnetisation" title="Link to this definition"></a></dt>
 <dd><p>Final projected magnetization as a numpy array with the
 shape (nkpoints, nbands, natoms, norbitals, 3). Where the last axis is the contribution in the
 3 Cartesian directions. This attribute is only set if spin-orbit coupling (LSORBIT = True) or
@@ -4167,7 +4117,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.dielectric_data">
-<span class="sig-name descname"><span class="pre">dielectric_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.dielectric_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dielectric_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.dielectric_data" title="Link to this definition"></a></dt>
 <dd><p>Dictionary, with the tag comment as key, containing other variants of
 the real and imaginary part of the dielectric constant (e.g., computed by RPA) in function of
 the energy (frequency). Optical properties (e.g. absorption coefficient) can be obtained through this.
@@ -4184,7 +4134,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.nionic_steps">
-<span class="sig-name descname"><span class="pre">nionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.nionic_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.nionic_steps" title="Link to this definition"></a></dt>
 <dd><p>The total number of ionic steps. This number is always equal to the total number
 of steps in the actual run even if ionic_step_skip is used.</p>
 <dl class="field-list simple">
@@ -4196,7 +4146,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.force_constants">
-<span class="sig-name descname"><span class="pre">force_constants</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.force_constants" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">force_constants</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.force_constants" title="Link to this definition"></a></dt>
 <dd><p>Force constants computed in phonon DFPT run(IBRION = 8).
 The data is a 4D numpy array of shape (natoms, natoms, 3, 3).</p>
 <dl class="field-list simple">
@@ -4208,7 +4158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvals">
-<span class="sig-name descname"><span class="pre">normalmode_eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalmode_eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvals" title="Link to this definition"></a></dt>
 <dd><p>Normal mode frequencies. 1D numpy array of size 3*natoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4219,7 +4169,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvecs">
-<span class="sig-name descname"><span class="pre">normalmode_eigenvecs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvecs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalmode_eigenvecs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvecs" title="Link to this definition"></a></dt>
 <dd><p>Normal mode eigen vectors. 3D numpy array of shape (3*natoms, natoms, 3).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4230,7 +4180,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.md_data">
-<span class="sig-name descname"><span class="pre">md_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.md_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">md_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.md_data" title="Link to this definition"></a></dt>
 <dd><p>Available only for ML MD runs, i.e., INCAR with ML_LMLFF = .TRUE. md_data is a list of
 dict with the following format: [{‘energy’: {‘e_0_energy’: -525.07195568, ‘e_fr_energy’: -525.07195568,
 ‘e_wo_entrp’: -525.07195568, ‘kinetic’: 3.17809233, ‘lattice kinetic’: 0.0, ‘nosekinetic’: 1.323e-5,
@@ -4245,7 +4195,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.incar">
-<span class="sig-name descname"><span class="pre">incar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">incar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.incar" title="Link to this definition"></a></dt>
 <dd><p>Incar object for parameters specified in INCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4256,7 +4206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.parameters">
-<span class="sig-name descname"><span class="pre">parameters</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parameters</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.parameters" title="Link to this definition"></a></dt>
 <dd><p>Incar object with parameters that VASP actually used, including all defaults.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4267,7 +4217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.kpoints" title="Link to this definition"></a></dt>
 <dd><p>Kpoints object for KPOINTS specified in run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4278,7 +4228,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.actual_kpoints">
-<span class="sig-name descname"><span class="pre">actual_kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">actual_kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints" title="Link to this definition"></a></dt>
 <dd><p>List of actual kpoints, e.g. [[0.25, 0.125, 0.08333333], [-0.25, 0.125, 0.08333333],
 [0.25, 0.375, 0.08333333], ….].</p>
 <dl class="field-list simple">
@@ -4290,7 +4240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.actual_kpoints_weights">
-<span class="sig-name descname"><span class="pre">actual_kpoints_weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints_weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">actual_kpoints_weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints_weights" title="Link to this definition"></a></dt>
 <dd><p>List of kpoint weights, e.g. [0.04166667, 0.04166667, 0.04166667, 0.04166667,
 0.04166667, ….].</p>
 <dl class="field-list simple">
@@ -4302,7 +4252,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.atomic_symbols">
-<span class="sig-name descname"><span class="pre">atomic_symbols</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.atomic_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_symbols</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.atomic_symbols" title="Link to this definition"></a></dt>
 <dd><p>List of atomic symbols, e.g. [“Li”, “Fe”, “Fe”, “P”, “P”, “P”].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4313,7 +4263,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.potcar_symbols">
-<span class="sig-name descname"><span class="pre">potcar_symbols</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.potcar_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potcar_symbols</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.potcar_symbols" title="Link to this definition"></a></dt>
 <dd><p>List of POTCAR symbols. e.g. [“PAW_PBE Li 17Jan2003”, “PAW_PBE Fe 06Sep2000”, ..].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4324,7 +4274,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.kpoints_opt_props">
-<span class="sig-name descname"><span class="pre">kpoints_opt_props</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.kpoints_opt_props" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints_opt_props</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.kpoints_opt_props" title="Link to this definition"></a></dt>
 <dd><p>Object whose attributes are the data from KPOINTS_OPT (if present,
 else None). Attributes of the same name have the same format and meaning as Vasprun (or they are
 None if absent). Attributes are: tdos, idos, pdos, efermi, eigenvalues, projected_eigenvalues,
@@ -4390,13 +4340,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1298-L1406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L1296-L1404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.calculate_efermi">
-<span class="sig-name descname"><span class="pre">calculate_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1144-L1188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.calculate_efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L1142-L1186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.calculate_efermi" title="Link to this definition"></a></dt>
 <dd><p>Calculate the Fermi level using a robust algorithm.</p>
 <p>Sometimes VASP can set the Fermi level inside a band
 due to issues in the way band occupancies are handled.
@@ -4406,13 +4356,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.complete_dos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.complete_dos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.complete_dos" title="Link to this definition"></a></dt>
 <dd><p>A CompleteDos object which incorporates the total DOS and all projected DOS.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.complete_dos_normalized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos_normalized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.complete_dos_normalized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos_normalized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.complete_dos_normalized" title="Link to this definition"></a></dt>
 <dd><p>A CompleteDos object which incorporates the total DOS and all projected DOS.
 Normalized by the volume of the unit cell with units of states/eV/unit cell
 volume.</p>
@@ -4420,20 +4370,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.converged">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged" title="Link to this definition"></a></dt>
 <dd><p>Whether a relaxation run has both ionically and
 electronically converged.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.converged_electronic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged_electronic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged_electronic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged_electronic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged_electronic" title="Link to this definition"></a></dt>
 <dd><p>Whether electronic step converged in the final ionic step.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.converged_ionic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged_ionic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged_ionic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged_ionic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged_ionic" title="Link to this definition"></a></dt>
 <dd><p>Whether ionic step convergence has been reached, i.e. VASP
 exited before reaching the max ionic steps for a relaxation run.
 In case IBRION=0 (MD) or EDIFFG=0, returns True if the max ionic
@@ -4442,7 +4392,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.dielectric">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dielectric</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.dielectric" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dielectric</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.dielectric" title="Link to this definition"></a></dt>
 <dd><p>The real and imaginary part of the dielectric constant (e.g.,
 computed by RPA) in function of the energy (frequency).
 Optical properties (e.g. absorption coefficient) can be obtained through this.</p>
@@ -4459,7 +4409,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.eigenvalue_band_properties">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalue_band_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.eigenvalue_band_properties" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalue_band_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.eigenvalue_band_properties" title="Link to this definition"></a></dt>
 <dd><p>Band properties from the eigenvalues as a tuple,
 (band gap, cbm, vbm, is_band_gap_direct).
 In the case of separate_spins=True, the band gap, cbm, vbm, and is_band_gap_direct are each
@@ -4469,33 +4419,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.epsilon_ionic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilon_ionic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilon_ionic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilon_ionic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilon_ionic" title="Link to this definition"></a></dt>
 <dd><p>The ionic part of the static dielectric constant.
 Present when it’s a DFPT run (LEPSILON=TRUE) and IBRION=5, 6, 7 or 8.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.epsilonassets">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilonassets</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilonassets" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilonassets</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilonassets" title="Link to this definition"></a></dt>
 <dd><p>The static part of the dielectric constant.
 Present only when it’s a DFPT run (LEPSILON=TRUE).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.epsilonassets_wolfe">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilonassets_wolfe</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilonassets_wolfe" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilonassets_wolfe</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilonassets_wolfe" title="Link to this definition"></a></dt>
 <dd><p>The static part of the dielectric constant without any local
 field effects. Present only when it’s a DFPT run (LEPSILON=TRUE).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.final_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.final_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.final_energy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_band_structure">
-<span class="sig-name descname"><span class="pre">get_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'smart'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_hybrid_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_kpoints_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L895-L1076"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_band_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'smart'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_hybrid_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_kpoints_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L893-L1074"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_band_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4540,7 +4490,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_computed_entry">
-<span class="sig-name descname"><span class="pre">get_computed_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L841-L893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_computed_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_computed_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L839-L891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_computed_entry" title="Link to this definition"></a></dt>
 <dd><p>Get a ComputedEntry or ComputedStructureEntry from the Vasprun.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4565,7 +4515,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_potcars">
-<span class="sig-name descname"><span class="pre">get_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1190-L1224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_potcars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L1188-L1222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_potcars" title="Link to this definition"></a></dt>
 <dd><p>Get the POTCAR from the specified path.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4583,7 +4533,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_trajectory">
-<span class="sig-name descname"><span class="pre">get_trajectory</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1226-L1240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_trajectory" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_trajectory</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L1224-L1238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_trajectory" title="Link to this definition"></a></dt>
 <dd><p>Get a Trajectory, an alternative representation of self.structures
 as a single object. Forces are added as site properties.</p>
 <dl class="field-list simple">
@@ -4595,32 +4545,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.hubbards">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hubbards</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.hubbards" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hubbards</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.hubbards" title="Link to this definition"></a></dt>
 <dd><p>Hubbard U values used for a GGA+U run, otherwise an empty dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.is_hubbard">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hubbard</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.is_hubbard" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hubbard</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.is_hubbard" title="Link to this definition"></a></dt>
 <dd><p>Whether is a DFT+U run.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.is_spin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.is_spin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.is_spin" title="Link to this definition"></a></dt>
 <dd><p>Whether is spin-polarized.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.md_n_steps">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md_n_steps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.md_n_steps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md_n_steps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.md_n_steps" title="Link to this definition"></a></dt>
 <dd><p>Number of steps for MD runs.</p>
 <p>Count all the actual MD steps if ML enabled.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.optical_absorption_coeff">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">optical_absorption_coeff</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.optical_absorption_coeff" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">optical_absorption_coeff</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.optical_absorption_coeff" title="Link to this definition"></a></dt>
 <dd><p>The optical absorption coefficient from the dielectric constants.
 Note that this method is only implemented for optical properties
 calculated with GGA and BSE.</p>
@@ -4628,7 +4578,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.run_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">run_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.run_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">run_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.run_type" title="Link to this definition"></a></dt>
 <dd><p>The run type. Currently detects GGA, metaGGA, HF, HSE, B3LYP,
 and hybrid functionals based on relevant INCAR tags. LDA is assigned if
 PAW POTCARs are used and no other functional is detected.</p>
@@ -4637,13 +4587,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.structures">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.structures" title="Link to this definition"></a></dt>
 <dd><p>List of Structures for each ionic step.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar">
-<span class="sig-name descname"><span class="pre">update_charge_from_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1260-L1296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_charge_from_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L1258-L1294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar" title="Link to this definition"></a></dt>
 <dd><p>Update the charge of a structure based on the POTCARs found.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4654,7 +4604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec">
-<span class="sig-name descname"><span class="pre">update_potcar_spec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1242-L1258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_potcar_spec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L1240-L1256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec" title="Link to this definition"></a></dt>
 <dd><p>Update the specs based on the POTCARs found.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4667,7 +4617,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VolumetricData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3571-L3763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3569-L3761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.VolumetricData" title="pymatgen.io.common.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>Container for volumetric data that allows
 for reading/writing with Poscar-type data.</p>
@@ -4689,7 +4639,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VolumetricData.parse_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3576-L3685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.parse_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3574-L3683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.parse_file" title="Link to this definition"></a></dt>
 <dd><p>Parse a generic volumetric data file in the VASP like format.
 Used by subclasses for parsing files.</p>
 <dl class="field-list simple">
@@ -4707,7 +4657,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VolumetricData.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3687-L3763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L3685-L3761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the VolumetricData object to a VASP compatible file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4723,7 +4673,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WSWQ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nspin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5658-L5747"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WSWQ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nspin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5656-L5745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read a WSWQ file.
 The WSWQ file is used to calculation the wave function overlaps between:</p>
@@ -4749,7 +4699,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.nspin">
-<span class="sig-name descname"><span class="pre">nspin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nspin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nspin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nspin" title="Link to this definition"></a></dt>
 <dd><p>Number of spin channels</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4760,7 +4710,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.nkpoints">
-<span class="sig-name descname"><span class="pre">nkpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nkpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nkpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nkpoints" title="Link to this definition"></a></dt>
 <dd><p>Number of k-points</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4771,7 +4721,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nbands" title="Link to this definition"></a></dt>
 <dd><p>Number of bands</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4782,7 +4732,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.me_real">
-<span class="sig-name descname"><span class="pre">me_real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.me_real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">me_real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.me_real" title="Link to this definition"></a></dt>
 <dd><p>Real part of the overlap matrix elements</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4793,7 +4743,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.me_imag">
-<span class="sig-name descname"><span class="pre">me_imag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.me_imag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">me_imag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.me_imag" title="Link to this definition"></a></dt>
 <dd><p>Imaginary part of the overlap matrix elements</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4804,13 +4754,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.data">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.data" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.data" title="Link to this definition"></a></dt>
 <dd><p>Complex overlap matrix.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5695-L5747"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5693-L5745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.from_file" title="Link to this definition"></a></dt>
 <dd><p>Construct a WSWQ object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4824,34 +4774,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">me_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">me_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">me_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">me_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">nkpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nkpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">nspin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nspin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavecar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'normal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'accurate'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'std'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gam'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ncl'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4812-L5360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavecar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'normal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'accurate'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'std'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gam'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ncl'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4810-L5358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Container for the (pseudo-) wavefunctions from VASP.</p>
 <p>Coefficients are read from the given WAVECAR file and the corresponding
@@ -4867,7 +4817,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (<a class="reference external" href="https://doi.org/10.1103/PhysRevMaterials.1.065001">https://doi.org/10.1103/PhysRevMaterials.1.065001</a>).</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.vasp_type">
-<span class="sig-name descname"><span class="pre">vasp_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.vasp_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vasp_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.vasp_type" title="Link to this definition"></a></dt>
 <dd><p>String that determines VASP type the WAVECAR was generated with.
 One of ‘std’, ‘gam’, ‘ncl’.</p>
 <dl class="field-list simple">
@@ -4879,7 +4829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.nk">
-<span class="sig-name descname"><span class="pre">nk</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.nk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nk</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.nk" title="Link to this definition"></a></dt>
 <dd><p>Number of k-points from the WAVECAR.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4890,7 +4840,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.nb">
-<span class="sig-name descname"><span class="pre">nb</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.nb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nb</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.nb" title="Link to this definition"></a></dt>
 <dd><p>Number of bands per k-point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4901,7 +4851,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.encut">
-<span class="sig-name descname"><span class="pre">encut</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.encut" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">encut</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.encut" title="Link to this definition"></a></dt>
 <dd><p>Energy cutoff (used to define G_{cut}).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4912,7 +4862,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4923,7 +4873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.a">
-<span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.a" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.a" title="Link to this definition"></a></dt>
 <dd><p>Primitive lattice vectors of the cell (e.g. a_1 = self.a[0, :]).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4934,7 +4884,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.b">
-<span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.b" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.b" title="Link to this definition"></a></dt>
 <dd><p>Reciprocal lattice vectors of the cell (e.g. b_1 = self.b[0, :]).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4945,7 +4895,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.vol">
-<span class="sig-name descname"><span class="pre">vol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.vol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.vol" title="Link to this definition"></a></dt>
 <dd><p>The volume of the unit cell in real space.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4956,7 +4906,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.kpoints" title="Link to this definition"></a></dt>
 <dd><p>The list of k-points read from the WAVECAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4967,7 +4917,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.band_energy">
-<span class="sig-name descname"><span class="pre">band_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.band_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">band_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.band_energy" title="Link to this definition"></a></dt>
 <dd><p>The list of band eigenenergies (and corresponding occupancies) for each kpoint,
 where the first index corresponds to the index of the k-point (e.g. self.band_energy[kp]).</p>
 <dl class="field-list simple">
@@ -4979,7 +4929,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.Gpoints">
-<span class="sig-name descname"><span class="pre">Gpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.Gpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Gpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.Gpoints" title="Link to this definition"></a></dt>
 <dd><p>The list of generated G-points for each k-point (a double list), which
 are used with the coefficients for each k-point and band to recreate
 the wavefunction (e.g. self.Gpoints[kp] is the list of G-points for
@@ -4997,7 +4947,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.coeffs">
-<span class="sig-name descname"><span class="pre">coeffs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.coeffs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coeffs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.coeffs" title="Link to this definition"></a></dt>
 <dd><p>The list of coefficients for each k-point and band for reconstructing the wavefunction.
 For non-spin-polarized, the first index corresponds to the kpoint and the second corresponds to the band
 (e.g. self.coeffs[kp][b] corresponds to k-point kp and band b). For spin-polarized calculations,
@@ -5033,7 +4983,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.evaluate_wavefunc">
-<span class="sig-name descname"><span class="pre">evaluate_wavefunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">complex64</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5136-L5183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.evaluate_wavefunc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">evaluate_wavefunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">complex64</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5134-L5181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.evaluate_wavefunc" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the wavefunction for a given position, r.</p>
 <p>The wavefunction is given by the k-point and band. It is evaluated
 at the given position by summing over the components. Formally,</p>
@@ -5064,7 +5014,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.fft_mesh">
-<span class="sig-name descname"><span class="pre">fft_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5185-L5231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.fft_mesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fft_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5183-L5229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.fft_mesh" title="Link to this definition"></a></dt>
 <dd><p>Place the coefficients of a wavefunction onto an fft mesh.</p>
 <p>Once the mesh has been obtained, a discrete fourier transform can be
 used to obtain real-space evaluation of the wavefunction. The output
@@ -5093,7 +5043,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.get_parchg">
-<span class="sig-name descname"><span class="pre">get_parchg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phase</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5233-L5320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.get_parchg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parchg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phase</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5231-L5318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.get_parchg" title="Link to this definition"></a></dt>
 <dd><p>Generate a Chgcar object, which is the charge density of the specified
 wavefunction.</p>
 <p>This function generates a Chgcar object with the charge density of the
@@ -5135,7 +5085,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.write_unks">
-<span class="sig-name descname"><span class="pre">write_unks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5322-L5360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.write_unks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_unks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5320-L5358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.write_unks" title="Link to this definition"></a></dt>
 <dd><p>Write the UNK files to the given directory.</p>
 <p>Write the cell-periodic part of the Bloch wavefunctions from the
 WAVECAR file to each of the UNK files. There will be one UNK file for
@@ -5157,7 +5107,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Waveder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cder_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5501-L5655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Waveder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cder_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5499-L5653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Representation of the WAVEDER file.</p>
 <p>The LOPTICS tag produces a WAVEDER file which contains the derivative of the orbitals with respect to k.
@@ -5184,7 +5134,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.cder_real">
-<span class="sig-name descname"><span class="pre">cder_real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder_real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder_real" title="Link to this definition"></a></dt>
 <dd><p>Real part of the derivative of the orbitals with respect to k.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5195,7 +5145,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.cder_imag">
-<span class="sig-name descname"><span class="pre">cder_imag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder_imag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_imag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder_imag" title="Link to this definition"></a></dt>
 <dd><p>Imaginary part of the derivative of the orbitals with respect to k.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5207,23 +5157,23 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Author: Miguel Dias Costa, Kamal Choudhary, Jimmy-Xuan Shen</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.cder">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cder</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cder</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder" title="Link to this definition"></a></dt>
 <dd><p>The complex derivative of the orbitals with respect to k.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id10">
-<span class="sig-name descname"><span class="pre">cder_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id11">
-<span class="sig-name descname"><span class="pre">cder_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.from_binary">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_binary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'complex64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float32'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'complex64'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5565-L5606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_binary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_binary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'complex64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float32'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'complex64'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5563-L5604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_binary" title="Link to this definition"></a></dt>
 <dd><p>Read the WAVEDER file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5242,7 +5192,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.from_formatted">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formatted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5534-L5563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_formatted" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formatted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5532-L5561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_formatted" title="Link to this definition"></a></dt>
 <dd><p>Read the WAVEDERF file.</p>
 <p>Note: This file is only produced when LOPTICS is true and VASP has been
 recompiled after uncommenting the line that calls
@@ -5261,7 +5211,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.get_orbital_derivative_between_states">
-<span class="sig-name descname"><span class="pre">get_orbital_derivative_between_states</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band_i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">2</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5633-L5655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.get_orbital_derivative_between_states" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orbital_derivative_between_states</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band_i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">2</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L5631-L5653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.get_orbital_derivative_between_states" title="Link to this definition"></a></dt>
 <dd><p>Get a float between bands band_i and band_j for k-point index,
 spin-channel and Cartesian direction.</p>
 <dl class="field-list simple">
@@ -5282,19 +5232,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.nbands">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nbands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nbands" title="Link to this definition"></a></dt>
 <dd><p>The number of bands.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.nkpoints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nkpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nkpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nkpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nkpoints" title="Link to this definition"></a></dt>
 <dd><p>The number of k-points.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.nspin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nspin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nspin" title="Link to this definition"></a></dt>
 <dd><p>The number of spin channels.</p>
 </dd></dl>
 
@@ -5302,12 +5252,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4461-L4687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4459-L4685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>XDATCAR parser. Only tested with VASP 5.x files.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.structures">
-<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.structures" title="Link to this definition"></a></dt>
 <dd><p>List of structures parsed from XDATCAR.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5318,7 +5268,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.comment">
-<span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.comment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.comment" title="Link to this definition"></a></dt>
 <dd><p>Optional comment string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5341,7 +5291,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.concatenate">
-<span class="sig-name descname"><span class="pre">concatenate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4572-L4635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.concatenate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">concatenate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4570-L4633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.concatenate" title="Link to this definition"></a></dt>
 <dd><p>Concatenate structures in file to Xdatcar.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5360,7 +5310,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4637-L4676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4635-L4674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.get_str" title="Link to this definition"></a></dt>
 <dd><p>Write Xdatcar to a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5375,21 +5325,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.natoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.natoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.natoms" title="Link to this definition"></a></dt>
 <dd><p>Sequence of number of sites of each type associated with the Poscar.
 Similar to 7th line in VASP 5+ Xdatcar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.site_symbols">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.site_symbols" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.site_symbols" title="Link to this definition"></a></dt>
 <dd><p>Sequence of symbols associated with the Xdatcar.
 Similar to 6th line in VASP 5+ Xdatcar.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4678-L4687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4676-L4685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Xdatcar into a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5406,7 +5356,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.get_adjusted_fermi_level">
-<span class="sig-name descname"><span class="pre">get_adjusted_fermi_level</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4763-L4802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_adjusted_fermi_level" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_adjusted_fermi_level</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4761-L4800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_adjusted_fermi_level" title="Link to this definition"></a></dt>
 <dd><p>When running a band structure computation, the Fermi level needs to be
 taken from the static run that gave the charge density used for the non-self
 consistent band structure run. Sometimes this Fermi level is too low
@@ -5438,7 +5388,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.get_band_structure_from_vasp_multiple_branches">
-<span class="sig-name descname"><span class="pre">get_band_structure_from_vasp_multiple_branches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dir_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4409-L4458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_band_structure_from_vasp_multiple_branches" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_structure_from_vasp_multiple_branches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dir_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/outputs.py#L4407-L4456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_band_structure_from_vasp_multiple_branches" title="Link to this definition"></a></dt>
 <dd><p>Get band structure info from a VASP directory.</p>
 <p>It takes into account that a run can be divided in several branches named
 “branch_x”. If the run has not been divided in branches the method will
@@ -5489,21 +5439,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ol>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.BadInputSetWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadInputSetWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2978-L2979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.BadInputSetWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadInputSetWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2978-L2979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.BadInputSetWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning class for bad but legal VASP inputs.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.DictSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1191-L1193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.DictSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1191-L1193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.DictSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Alias for VaspInputSet.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_64')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">-5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_supplied_basis:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2772-L2868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_64')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">-5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_supplied_basis:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2772-L2868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Input set to prepare VASP runs that can be digested by Lobster (See cohp.de).</p>
 <dl class="field-list simple">
@@ -5527,56 +5477,56 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.address_basis_file">
-<span class="sig-name descname"><span class="pre">address_basis_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.address_basis_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">address_basis_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.address_basis_file" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.ismear">
-<span class="sig-name descname"><span class="pre">ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.ismear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.ismear" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.isym">
-<span class="sig-name descname"><span class="pre">isym</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.isym" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">isym</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.isym" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.user_potcar_functional">
-<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_54'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.user_potcar_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_54'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.user_potcar_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.user_supplied_basis">
-<span class="sig-name descname"><span class="pre">user_supplied_basis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.user_supplied_basis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_supplied_basis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.user_supplied_basis" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2506-L2566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2506-L2566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a VASP MD run. This DOES NOT do multiple stage runs.</p>
 <dl class="field-list simple">
@@ -5596,56 +5546,56 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span 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class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span class="pre">'dbcf7dcc6f4fb40df7b3d26904f60a66',</span> <span class="pre">'symbol':</span> <span class="pre">'Ir'},</span> <span class="pre">'K':</span> <span class="pre">{'hash':</span> <span class="pre">'3e84f86d37f203a4fb01de36af57e430',</span> <span class="pre">'symbol':</span> <span class="pre">'K_sv'},</span> <span class="pre">'Kr':</span> <span class="pre">{'hash':</span> <span class="pre">'39b9b85ae3982e6c012fb549b2840ce5',</span> <span class="pre">'symbol':</span> <span class="pre">'Kr'},</span> <span class="pre">'La':</span> <span class="pre">{'hash':</span> <span class="pre">'9b3ce03d18f7c0b40471a817ff91b287',</span> <span class="pre">'symbol':</span> <span class="pre">'La'},</span> <span class="pre">'Li':</span> <span class="pre">{'hash':</span> <span class="pre">'65e83282d1707ec078c1012afbd05be8',</span> <span class="pre">'symbol':</span> <span class="pre">'Li'},</span> <span class="pre">'Lu':</span> <span class="pre">{'hash':</span> <span class="pre">'d40a90babf1224b88ffb4c3273ac3848',</span> <span class="pre">'symbol':</span> <span class="pre">'Lu_3'},</span> <span class="pre">'Mg':</span> <span class="pre">{'hash':</span> <span class="pre">'1771eb72adbbfa6310d66e7517e49930',</span> <span class="pre">'symbol':</span> <span class="pre">'Mg'},</span> <span class="pre">'Mn':</span> <span class="pre">{'hash':</span> <span class="pre">'d082dba29b57ab59b3165e605dbf71b8',</span> <span class="pre">'symbol':</span> <span class="pre">'Mn'},</span> <span class="pre">'Mo':</span> <span class="pre">{'hash':</span> <span class="pre">'84e18fd84a98e3d7fa8f055952410df0',</span> <span class="pre">'symbol':</span> <span class="pre">'Mo_pv'},</span> <span class="pre">'N':</span> <span class="pre">{'hash':</span> <span class="pre">'b98fd027ddebc67da4063ff2cabbc04b',</span> <span class="pre">'symbol':</span> <span class="pre">'N'},</span> <span class="pre">'Na':</span> <span class="pre">{'hash':</span> <span class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.end_temp">
-<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.end_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.end_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.nsteps">
-<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.nsteps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.nsteps" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.spin_polarized">
-<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.spin_polarized" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.start_temp">
-<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.start_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.start_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.structure" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.time_step">
-<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.time_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.time_step" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITNEBSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITNEBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unset_encut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2390-L2503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITNEBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unset_encut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2390-L2503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write NEB inputs.</p>
 <p>Note that EDIFF is not on a per atom basis for this input set.</p>
@@ -5660,19 +5610,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITNEBSet.poscar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.poscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.poscar" title="Link to this definition"></a></dt>
 <dd><p>Poscar for structure of first end point.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITNEBSet.poscars">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscars</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.poscars" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscars</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.poscars" title="Link to this definition"></a></dt>
 <dd><p>List of Poscars.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITNEBSet.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_path_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_endpoint_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2450-L2503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_path_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_endpoint_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2450-L2503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.write_input" title="Link to this definition"></a></dt>
 <dd><p>NEB inputs has a special directory structure where inputs are in 00,
 01, 02, ….</p>
 <dl class="field-list simple">
@@ -5695,7 +5645,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1238-L1263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1238-L1263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Standard implementation of VaspInputSet utilizing parameters in the MIT
 High-throughput project.
@@ -5720,14 +5670,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITRelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span class="pre">'dbcf7dcc6f4fb40df7b3d26904f60a66',</span> <span class="pre">'symbol':</span> <span class="pre">'Ir'},</span> <span class="pre">'K':</span> <span class="pre">{'hash':</span> <span class="pre">'3e84f86d37f203a4fb01de36af57e430',</span> <span class="pre">'symbol':</span> <span class="pre">'K_sv'},</span> <span class="pre">'Kr':</span> <span class="pre">{'hash':</span> <span class="pre">'39b9b85ae3982e6c012fb549b2840ce5',</span> <span class="pre">'symbol':</span> <span class="pre">'Kr'},</span> <span class="pre">'La':</span> <span class="pre">{'hash':</span> <span class="pre">'9b3ce03d18f7c0b40471a817ff91b287',</span> <span class="pre">'symbol':</span> <span class="pre">'La'},</span> <span class="pre">'Li':</span> <span class="pre">{'hash':</span> <span class="pre">'65e83282d1707ec078c1012afbd05be8',</span> <span class="pre">'symbol':</span> <span class="pre">'Li'},</span> <span class="pre">'Lu':</span> <span class="pre">{'hash':</span> <span class="pre">'d40a90babf1224b88ffb4c3273ac3848',</span> <span class="pre">'symbol':</span> <span class="pre">'Lu_3'},</span> <span class="pre">'Mg':</span> <span class="pre">{'hash':</span> <span class="pre">'1771eb72adbbfa6310d66e7517e49930',</span> <span class="pre">'symbol':</span> <span class="pre">'Mg'},</span> <span class="pre">'Mn':</span> <span class="pre">{'hash':</span> <span class="pre">'d082dba29b57ab59b3165e605dbf71b8',</span> <span class="pre">'symbol':</span> <span class="pre">'Mn'},</span> <span class="pre">'Mo':</span> <span class="pre">{'hash':</span> <span class="pre">'84e18fd84a98e3d7fa8f055952410df0',</span> <span class="pre">'symbol':</span> <span class="pre">'Mo_pv'},</span> <span class="pre">'N':</span> <span class="pre">{'hash':</span> <span class="pre">'b98fd027ddebc67da4063ff2cabbc04b',</span> <span class="pre">'symbol':</span> <span class="pre">'N'},</span> <span class="pre">'Na':</span> <span class="pre">{'hash':</span> <span class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITRelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span class="pre">'dbcf7dcc6f4fb40df7b3d26904f60a66',</span> <span class="pre">'symbol':</span> <span class="pre">'Ir'},</span> <span class="pre">'K':</span> <span class="pre">{'hash':</span> <span class="pre">'3e84f86d37f203a4fb01de36af57e430',</span> <span class="pre">'symbol':</span> <span class="pre">'K_sv'},</span> <span class="pre">'Kr':</span> <span class="pre">{'hash':</span> <span class="pre">'39b9b85ae3982e6c012fb549b2840ce5',</span> <span class="pre">'symbol':</span> <span class="pre">'Kr'},</span> <span class="pre">'La':</span> <span class="pre">{'hash':</span> <span class="pre">'9b3ce03d18f7c0b40471a817ff91b287',</span> <span class="pre">'symbol':</span> <span class="pre">'La'},</span> <span class="pre">'Li':</span> <span class="pre">{'hash':</span> <span class="pre">'65e83282d1707ec078c1012afbd05be8',</span> <span class="pre">'symbol':</span> <span class="pre">'Li'},</span> <span class="pre">'Lu':</span> <span class="pre">{'hash':</span> <span class="pre">'d40a90babf1224b88ffb4c3273ac3848',</span> <span class="pre">'symbol':</span> <span class="pre">'Lu_3'},</span> <span class="pre">'Mg':</span> <span class="pre">{'hash':</span> <span class="pre">'1771eb72adbbfa6310d66e7517e49930',</span> <span class="pre">'symbol':</span> <span class="pre">'Mg'},</span> <span class="pre">'Mn':</span> <span class="pre">{'hash':</span> <span class="pre">'d082dba29b57ab59b3165e605dbf71b8',</span> <span class="pre">'symbol':</span> <span class="pre">'Mn'},</span> <span class="pre">'Mo':</span> <span class="pre">{'hash':</span> <span class="pre">'84e18fd84a98e3d7fa8f055952410df0',</span> <span class="pre">'symbol':</span> <span class="pre">'Mo_pv'},</span> <span class="pre">'N':</span> <span class="pre">{'hash':</span> <span class="pre">'b98fd027ddebc67da4063ff2cabbc04b',</span> <span class="pre">'symbol':</span> <span class="pre">'N'},</span> <span class="pre">'Na':</span> <span class="pre">{'hash':</span> <span class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITRelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPAbsorptionSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'IPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkred:</span> <span class="pre">Tuple3Ints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L3109-L3222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPAbsorptionSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'IPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkred:</span> <span class="pre">Tuple3Ints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L3109-L3222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>MP input set for generating frequency dependent dielectrics.</p>
 <p>Two modes are supported: “IPA” or “RPA”.
@@ -5761,38 +5711,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.SUPPORTED_MODES">
-<span class="sig-name descname"><span class="pre">SUPPORTED_MODES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('IPA',</span> <span class="pre">'RPA')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.SUPPORTED_MODES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SUPPORTED_MODES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('IPA',</span> <span class="pre">'RPA')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.SUPPORTED_MODES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.copy_wavecar">
-<span class="sig-name descname"><span class="pre">copy_wavecar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.copy_wavecar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy_wavecar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.copy_wavecar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.force_gamma">
-<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.force_gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.force_gamma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 <p>Generate gamma center k-points mesh grid for optical calculation. It is not
 mandatory for ‘ALGO = Exact’, but is requested by ‘ALGO = CHI’ calculation.</p>
@@ -5800,39 +5750,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'IPA'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'IPA'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nbands" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.nbands_factor">
-<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nbands_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nbands_factor" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.nedos">
-<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nedos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.nkred">
-<span class="sig-name descname"><span class="pre">nkred</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nkred" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nkred</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nkred" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">400</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">400</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPHSEBSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_kpoints:</span> <span class="pre">list[Vector3D]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'gap'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_weighted_reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1616-L1736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPHSEBSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_kpoints:</span> <span class="pre">list[Vector3D]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'gap'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_weighted_reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1616-L1736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Implementation of a VaspInputSet for HSE band structure computations.</p>
 <p>Remember that HSE band structures must be self-consistent in VASP. A band structure
@@ -5872,94 +5822,94 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'All',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'HFSCREEN':</span> <span class="pre">0.2,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LHFCALC':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'PRECFOCK':</span> <span class="pre">'Fast',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">50},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'All',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'HFSCREEN':</span> <span class="pre">0.2,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LHFCALC':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'PRECFOCK':</span> <span class="pre">'Fast',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">50},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.added_kpoints">
-<span class="sig-name descname"><span class="pre">added_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.added_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">added_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.added_kpoints" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.copy_chgcar">
-<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.copy_chgcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.copy_chgcar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.dedos">
-<span class="sig-name descname"><span class="pre">dedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.02</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.dedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.02</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.dedos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_line_density">
-<span class="sig-name descname"><span class="pre">kpoints_line_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_line_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints_line_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_line_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'gap'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'gap'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.nbands_factor">
-<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.nbands_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.nbands_factor" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.optics">
-<span class="sig-name descname"><span class="pre">optics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.optics" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">optics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.optics" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.zero_weighted_reciprocal_density">
-<span class="sig-name descname"><span class="pre">zero_weighted_reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.zero_weighted_reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zero_weighted_reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.zero_weighted_reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSERelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPHSERelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">Literal['dftd3'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'dftd3-bj']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1386-L1410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPHSERelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">Literal['dftd3'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'dftd3-bj']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1386-L1410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Same as the MPRelaxSet, but with HSE parameters and vdW corrections.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSERelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'All',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'HFSCREEN':</span> <span class="pre">0.2,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LHFCALC':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'PRECFOCK':</span> <span class="pre">'Fast',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">50},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'All',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'HFSCREEN':</span> <span class="pre">0.2,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LHFCALC':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'PRECFOCK':</span> <span class="pre">'Fast',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">50},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSERelaxSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSERelaxSet.vdw">
-<span class="sig-name descname"><span class="pre">vdw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'dftd3'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dftd3-bj'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet.vdw" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vdw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'dftd3'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dftd3-bj'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet.vdw" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2569-L2651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2569-L2651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>This a modified version of the old MITMDSet pre 2018/03/12.</p>
 <p>This set serves as the basis for the amorphous skyline paper.</p>
@@ -5989,69 +5939,69 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.end_temp">
-<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.end_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.end_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.nsteps">
-<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.nsteps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.nsteps" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.spin_polarized">
-<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.spin_polarized" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.start_temp">
-<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.start_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.start_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.time_step">
-<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.time_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.time_step" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMetalRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPMetalRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1365-L1383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPMetalRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1365-L1383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Implementation of VaspInputSet utilizing parameters in the public
 Materials Project, but with tuning for metals. Key things are a denser
 k point density, and a.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMetalRelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMetalRelaxSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMetalRelaxSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
@@ -6059,7 +6009,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNMRSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">Literal['cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'efg']</span> <span class="pre">=</span> <span class="pre">'cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotopes:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1968-L2046"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNMRSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">Literal['cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'efg']</span> <span class="pre">=</span> <span class="pre">'cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotopes:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1968-L2046"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Init a MPNMRSet.</p>
 <dl class="field-list simple">
@@ -6087,51 +6037,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.isotopes">
-<span class="sig-name descname"><span class="pre">isotopes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.isotopes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">isotopes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.isotopes" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'efg'</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'efg'</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.small_gap_multiply">
-<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.small_gap_multiply" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.small_gap_multiply" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNonSCFSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'line'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1739-L1862"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNonSCFSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'line'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1739-L1862"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Init a MPNonSCFSet. Typically, you would use the classmethod
 from_prev_calc to initialize from a previous SCF run.</p>
@@ -6162,76 +6112,76 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.copy_chgcar">
-<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.copy_chgcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.copy_chgcar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.dedos">
-<span class="sig-name descname"><span class="pre">dedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.005</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.dedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.005</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.dedos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_line_density">
-<span class="sig-name descname"><span class="pre">kpoints_line_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_line_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints_line_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_line_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the KPOINTS configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.nbands_factor">
-<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.nbands_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.nbands_factor" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.nedos">
-<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.nedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.nedos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.optics">
-<span class="sig-name descname"><span class="pre">optics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.optics" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">optics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.optics" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.small_gap_multiply">
-<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.small_gap_multiply" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.small_gap_multiply" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1266-L1282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1266-L1282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Implementation of VaspInputSet utilizing parameters in the public
 Materials Project. Typically, the pseudopotentials chosen contain more
@@ -6250,14 +6200,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPRelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPRelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPRelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPSOCSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis:</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">(0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom:</span> <span class="pre">list[Vector3D]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1865-L1965"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPSOCSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis:</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">(0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom:</span> <span class="pre">list[Vector3D]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1865-L1965"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>An input set for running spin-orbit coupling (SOC) calculations.</p>
 <dl class="field-list simple">
@@ -6284,69 +6234,69 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.copy_chgcar">
-<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.copy_chgcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.copy_chgcar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.lcalcpol">
-<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.lcalcpol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.lepsilon">
-<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.lepsilon" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.magmom">
-<span class="sig-name descname"><span class="pre">magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.magmom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.magmom" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.nbands_factor">
-<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.nbands_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.nbands_factor" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.saxis">
-<span class="sig-name descname"><span class="pre">saxis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.saxis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">saxis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.saxis" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.small_gap_multiply">
-<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.small_gap_multiply" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.small_gap_multiply" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure.</p>
 </dd></dl>
 
@@ -6354,7 +6304,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPScanRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_64')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1285-L1362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPScanRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_64')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1285-L1362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a relaxation input set using the accurate and numerically
 efficient r2SCAN variant of the Strongly Constrained and Appropriately Normed
@@ -6406,34 +6356,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 The Journal of Physical Chemistry Letters 0, 11 DOI: 10.1021/acs.jpclett.0c02405</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'ALL',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'EDIFFG':</span> <span class="pre">-0.02,</span> <span class="pre">'ENAUG':</span> <span class="pre">1360,</span> <span class="pre">'ENCUT':</span> <span class="pre">680,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'KSPACING':</span> <span class="pre">0.22,</span> <span class="pre">'LAECHG':</span> <span class="pre">True,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LCHARG':</span> <span class="pre">True,</span> <span class="pre">'LELF':</span> <span class="pre">False,</span> <span class="pre">'LMIXTAU':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'Auto',</span> <span class="pre">'LVTOT':</span> <span class="pre">True,</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'METAGGA':</span> <span class="pre">'R2SCAN',</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cf':</span> <span class="pre">'Cf',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_sv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_54'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'ALL',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'EDIFFG':</span> <span class="pre">-0.02,</span> <span class="pre">'ENAUG':</span> <span class="pre">1360,</span> <span class="pre">'ENCUT':</span> <span class="pre">680,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'KSPACING':</span> <span class="pre">0.22,</span> <span class="pre">'LAECHG':</span> <span class="pre">True,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LCHARG':</span> <span class="pre">True,</span> <span class="pre">'LELF':</span> <span class="pre">False,</span> <span class="pre">'LMIXTAU':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'Auto',</span> <span class="pre">'LVTOT':</span> <span class="pre">True,</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'METAGGA':</span> <span class="pre">'R2SCAN',</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cf':</span> <span class="pre">'Cf',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_sv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_54'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet.auto_ismear">
-<span class="sig-name descname"><span class="pre">auto_ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.auto_ismear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.auto_ismear" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet.auto_kspacing">
-<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.auto_kspacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.auto_kspacing" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet.bandgap">
-<span class="sig-name descname"><span class="pre">bandgap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.bandgap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bandgap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.bandgap" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet.user_potcar_functional">
-<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_54'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.user_potcar_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_54'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.user_potcar_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPScanStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_64')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1566-L1613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPScanStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_64')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1566-L1613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPScanRelaxSet" title="pymatgen.io.vasp.sets.MPScanRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPScanRelaxSet</span></code></a></p>
 <p>Create input files for a static calculation using the accurate and numerically
 efficient r2SCAN variant of the Strongly Constrained and Appropriately Normed
@@ -6453,35 +6403,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet.auto_kspacing">
-<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.auto_kspacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.auto_kspacing" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet.lcalcpol">
-<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.lcalcpol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet.lepsilon">
-<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.lepsilon" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1413-L1488"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1413-L1488"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Create input files for a static calculation.</p>
 <dl class="field-list simple">
@@ -6504,51 +6454,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.lcalcpol">
-<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.lcalcpol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.lepsilon">
-<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.lepsilon" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.small_gap_multiply">
-<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.small_gap_multiply" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.small_gap_multiply" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLElasticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLElasticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2049-L2082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLElasticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2049-L2082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>MVL denotes VASP input sets that are implemented by the Materials Virtual
 Lab (<a class="reference external" href="https://materialsvirtuallab.org">https://materialsvirtuallab.org</a>) for various research.</p>
@@ -6574,25 +6524,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLElasticSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLElasticSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLElasticSet.potim">
-<span class="sig-name descname"><span class="pre">potim</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.015</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.potim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potim</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.015</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.potim" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">40</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slab_mode:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_metal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2290-L2361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">40</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slab_mode:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_metal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2290-L2361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a VASP input files for grain boundary calculations, slab or bulk.</p>
 <dl class="field-list simple">
@@ -6614,42 +6564,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.is_metal">
-<span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.is_metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.is_metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.k_product">
-<span class="sig-name descname"><span class="pre">k_product</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">40</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.k_product" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_product</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">40</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.k_product" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>k_product is kpoint number * length for a &amp; b directions, also for c direction
 in bulk calculations Automatic mesh &amp; Gamma is the default setting.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.slab_mode">
-<span class="sig-name descname"><span class="pre">slab_mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.slab_mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">slab_mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.slab_mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGWSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'STATIC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncores:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">16</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2085-L2198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGWSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'STATIC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncores:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">16</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2085-L2198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>MVL denotes VASP input sets that are implemented by the Materials Virtual
 Lab (<a class="reference external" href="https://materialsvirtuallab.org">https://materialsvirtuallab.org</a>) for various research. This is a
@@ -6689,27 +6639,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'Normal',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-08,</span> <span class="pre">'IBRION':</span> <span class="pre">-1,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">True,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.01},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">100},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag_sv_GW',</span> <span class="pre">'Al':</span> <span class="pre">'Al_GW',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar_GW',</span> <span class="pre">'As':</span> <span class="pre">'As_GW',</span> <span class="pre">'At':</span> <span class="pre">'At_d_GW',</span> <span class="pre">'Au':</span> <span class="pre">'Au_sv_GW',</span> <span class="pre">'B':</span> <span class="pre">'B_GW',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv_GW',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv_GW',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi_d_GW',</span> <span class="pre">'Br':</span> <span class="pre">'Br_GW',</span> <span class="pre">'C':</span> <span class="pre">'C_GW',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv_GW',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd_sv_GW',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce_GW',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl_GW',</span> <span class="pre">'Co':</span> <span class="pre">'Co_sv_GW',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_sv_GW',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv_GW',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_sv_GW',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F_GW',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_sv_GW',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d_GW',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d_GW',</span> <span class="pre">'H':</span> <span class="pre">'H_GW',</span> <span class="pre">'He':</span> <span class="pre">'He_GW',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_sv_GW',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg_sv_GW',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I_GW',</span> <span class="pre">'In':</span> <span class="pre">'In_d_GW',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir_sv_GW',</span> <span class="pre">'K':</span> <span class="pre">'K_sv_GW',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr_GW',</span> <span class="pre">'La':</span> <span class="pre">'La_GW',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv_GW',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_sv_GW',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_sv_GW',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_sv_GW',</span> <span class="pre">'N':</span> <span class="pre">'N_GW',</span> <span class="pre">'Na':</span> <span class="pre">'Na_sv_GW',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_sv_GW',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne_GW',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_sv_GW',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O_GW',</span> <span class="pre">'Os':</span> <span class="pre">'Os_sv_GW',</span> <span class="pre">'P':</span> <span class="pre">'P_GW',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d_GW',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd_sv_GW',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d_GW',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt_sv_GW',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv_GW',</span> <span class="pre">'Re':</span> <span class="pre">'Re_sv_GW',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_sv_GW',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn_d_GW',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_sv_GW',</span> <span class="pre">'S':</span> <span class="pre">'S_GW',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb_d_GW',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv_GW',</span> <span class="pre">'Se':</span> <span class="pre">'Se_GW',</span> <span class="pre">'Si':</span> <span class="pre">'Si_GW',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d_GW',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv_GW',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_sv_GW',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_sv_GW',</span> <span class="pre">'Te':</span> <span class="pre">'Te_GW',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_sv_GW',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d_GW',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_sv_GW',</span> <span class="pre">'W':</span> <span class="pre">'W_sv_GW',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe_GW',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv_GW',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn_sv_GW',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv_GW'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_54'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'Normal',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-08,</span> <span class="pre">'IBRION':</span> <span class="pre">-1,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">True,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.01},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">100},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag_sv_GW',</span> <span class="pre">'Al':</span> <span class="pre">'Al_GW',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar_GW',</span> <span class="pre">'As':</span> <span class="pre">'As_GW',</span> <span class="pre">'At':</span> <span class="pre">'At_d_GW',</span> <span class="pre">'Au':</span> <span class="pre">'Au_sv_GW',</span> <span class="pre">'B':</span> <span class="pre">'B_GW',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv_GW',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv_GW',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi_d_GW',</span> <span class="pre">'Br':</span> <span class="pre">'Br_GW',</span> <span class="pre">'C':</span> <span class="pre">'C_GW',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv_GW',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd_sv_GW',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce_GW',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl_GW',</span> <span class="pre">'Co':</span> <span class="pre">'Co_sv_GW',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_sv_GW',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv_GW',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_sv_GW',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F_GW',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_sv_GW',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d_GW',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d_GW',</span> <span class="pre">'H':</span> <span class="pre">'H_GW',</span> <span class="pre">'He':</span> <span class="pre">'He_GW',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_sv_GW',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg_sv_GW',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I_GW',</span> <span class="pre">'In':</span> <span class="pre">'In_d_GW',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir_sv_GW',</span> <span class="pre">'K':</span> <span class="pre">'K_sv_GW',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr_GW',</span> <span class="pre">'La':</span> <span class="pre">'La_GW',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv_GW',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_sv_GW',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_sv_GW',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_sv_GW',</span> <span class="pre">'N':</span> <span class="pre">'N_GW',</span> <span class="pre">'Na':</span> <span class="pre">'Na_sv_GW',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_sv_GW',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne_GW',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_sv_GW',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O_GW',</span> <span class="pre">'Os':</span> <span class="pre">'Os_sv_GW',</span> <span class="pre">'P':</span> <span class="pre">'P_GW',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d_GW',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd_sv_GW',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d_GW',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt_sv_GW',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv_GW',</span> <span class="pre">'Re':</span> <span class="pre">'Re_sv_GW',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_sv_GW',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn_d_GW',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_sv_GW',</span> <span class="pre">'S':</span> <span class="pre">'S_GW',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb_d_GW',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv_GW',</span> <span class="pre">'Se':</span> <span class="pre">'Se_GW',</span> <span class="pre">'Si':</span> <span class="pre">'Si_GW',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d_GW',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv_GW',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_sv_GW',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_sv_GW',</span> <span class="pre">'Te':</span> <span class="pre">'Te_GW',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_sv_GW',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d_GW',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_sv_GW',</span> <span class="pre">'W':</span> <span class="pre">'W_sv_GW',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe_GW',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv_GW',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn_sv_GW',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv_GW'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_54'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.SUPPORTED_MODES">
-<span class="sig-name descname"><span class="pre">SUPPORTED_MODES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('DIAG',</span> <span class="pre">'GW',</span> <span class="pre">'STATIC',</span> <span class="pre">'BSE')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.SUPPORTED_MODES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SUPPORTED_MODES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('DIAG',</span> <span class="pre">'GW',</span> <span class="pre">'STATIC',</span> <span class="pre">'BSE')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.SUPPORTED_MODES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.copy_wavecar">
-<span class="sig-name descname"><span class="pre">copy_wavecar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.copy_wavecar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy_wavecar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.copy_wavecar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.force_gamma">
-<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.force_gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.force_gamma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DIAG'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2183-L2198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DIAG'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2183-L2198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc" title="Link to this definition"></a></dt>
 <dd><p>Generate a set of VASP input files for GW or BSE calculations from a
 directory of previous Exact Diag VASP run.</p>
 <dl class="field-list simple">
@@ -6729,51 +6679,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'STATIC'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'STATIC'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.nbands" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.nbands_factor">
-<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.nbands_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.nbands_factor" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.ncores">
-<span class="sig-name descname"><span class="pre">ncores</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">16</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.ncores" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ncores</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">16</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.ncores" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLNPTMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2654-L2717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLNPTMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2654-L2717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a VASP MD run in NPT ensemble.</p>
 <p class="rubric">Notes</p>
@@ -6781,51 +6731,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 value of ENCUT, which is 1.5 * ENMAX.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span 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class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span class="pre">'dbcf7dcc6f4fb40df7b3d26904f60a66',</span> <span class="pre">'symbol':</span> <span class="pre">'Ir'},</span> <span class="pre">'K':</span> <span class="pre">{'hash':</span> <span class="pre">'3e84f86d37f203a4fb01de36af57e430',</span> <span class="pre">'symbol':</span> <span class="pre">'K_sv'},</span> <span class="pre">'Kr':</span> <span class="pre">{'hash':</span> <span class="pre">'39b9b85ae3982e6c012fb549b2840ce5',</span> <span class="pre">'symbol':</span> <span class="pre">'Kr'},</span> <span class="pre">'La':</span> <span class="pre">{'hash':</span> <span class="pre">'9b3ce03d18f7c0b40471a817ff91b287',</span> <span class="pre">'symbol':</span> <span class="pre">'La'},</span> <span class="pre">'Li':</span> <span class="pre">{'hash':</span> <span class="pre">'65e83282d1707ec078c1012afbd05be8',</span> <span class="pre">'symbol':</span> <span class="pre">'Li'},</span> <span class="pre">'Lu':</span> <span class="pre">{'hash':</span> <span class="pre">'d40a90babf1224b88ffb4c3273ac3848',</span> <span class="pre">'symbol':</span> <span class="pre">'Lu_3'},</span> <span class="pre">'Mg':</span> <span class="pre">{'hash':</span> <span class="pre">'1771eb72adbbfa6310d66e7517e49930',</span> <span class="pre">'symbol':</span> <span class="pre">'Mg'},</span> <span class="pre">'Mn':</span> <span class="pre">{'hash':</span> <span class="pre">'d082dba29b57ab59b3165e605dbf71b8',</span> <span class="pre">'symbol':</span> <span class="pre">'Mn'},</span> <span class="pre">'Mo':</span> <span class="pre">{'hash':</span> <span class="pre">'84e18fd84a98e3d7fa8f055952410df0',</span> <span class="pre">'symbol':</span> <span class="pre">'Mo_pv'},</span> <span class="pre">'N':</span> <span class="pre">{'hash':</span> <span class="pre">'b98fd027ddebc67da4063ff2cabbc04b',</span> <span class="pre">'symbol':</span> <span class="pre">'N'},</span> <span class="pre">'Na':</span> <span class="pre">{'hash':</span> <span class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.end_temp">
-<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.end_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.end_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.nsteps">
-<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.nsteps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.nsteps" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.spin_polarized">
-<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.spin_polarized" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.start_temp">
-<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.start_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.start_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.time_step">
-<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.time_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.time_step" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLRelax52Set">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLRelax52Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_64')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2364-L2387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLRelax52Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_64')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2364-L2387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Implementation of VaspInputSet utilizing the public Materials Project
 parameters for INCAR &amp; KPOINTS and VASP’s recommended PAW potentials for
@@ -6858,19 +6808,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLRelax52Set.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At_d',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi_d',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu_2',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd_3',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_sv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_sv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_sv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_sv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At_d',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi_d',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu_2',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd_3',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_sv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_sv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_sv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_sv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLRelax52Set.user_potcar_functional">
-<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_52'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set.user_potcar_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_52'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set.user_potcar_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLScanRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLScanRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_64')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2720-L2769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLScanRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_64')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2720-L2769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a relax input set using Strongly Constrained and
 Appropriately Normed (SCAN) semilocal density functional.</p>
@@ -6901,25 +6851,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLScanRelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLScanRelaxSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLScanRelaxSet.user_potcar_functional">
-<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_52'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.user_potcar_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_52'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.user_potcar_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLSlabSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bulk:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_dipole:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">set_mix:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2201-L2287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLSlabSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bulk:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_dipole:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">set_mix:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2201-L2287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a set of slab VASP runs, including both slabs (along the c direction)
 and orient unit cells (bulk), to ensure the same KPOINTS, POTCAR and INCAR criterion.</p>
@@ -6939,12 +6889,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2276-L2287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2276-L2287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>verbosity</strong> (<em>int</em>) – Verbosity of dict. e.g. whether to include Structure.</p>
@@ -6960,28 +6910,28 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.auto_dipole">
-<span class="sig-name descname"><span class="pre">auto_dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.auto_dipole" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.auto_dipole" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.bulk">
-<span class="sig-name descname"><span class="pre">bulk</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.bulk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bulk</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.bulk" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.k_product">
-<span class="sig-name descname"><span class="pre">k_product</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.k_product" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_product</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.k_product" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 <p>k_product, default to 50, is kpoint number * length for a &amp; b
 directions, also for c direction in bulk calculations
@@ -6990,14 +6940,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.set_mix">
-<span class="sig-name descname"><span class="pre">set_mix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.set_mix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_mix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.set_mix" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MatPESStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">tuple[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">...]</span> <span class="pre">|</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">('LPEAD'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGY'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'SYMPREC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LMAXMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KGAMMA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'ISYM'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NCORE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IOPT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NBANDS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMDL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIX_MAG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX_MAG')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_functional:</span> <span class="pre">Literal['R2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE+U']</span> <span class="pre">=</span> <span class="pre">'PBE'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1491-L1563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MatPESStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">tuple[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">...]</span> <span class="pre">|</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">('LPEAD'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGY'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'SYMPREC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LMAXMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KGAMMA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'ISYM'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NCORE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IOPT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NBANDS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMDL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIX_MAG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX_MAG')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_functional:</span> <span class="pre">Literal['R2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE+U']</span> <span class="pre">=</span> <span class="pre">'PBE'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1491-L1563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Create input files for a MatPES static calculation.</p>
 <p>The goal of MatPES is to generate potential energy surface data. This is a distinctly different
@@ -7021,35 +6971,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'Normal',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENAUG':</span> <span class="pre">1360,</span> <span class="pre">'ENCUT':</span> <span class="pre">680,</span> <span class="pre">'GGA':</span> <span class="pre">'PE',</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'KSPACING':</span> <span class="pre">0.22,</span> <span class="pre">'LAECHG':</span> <span class="pre">True,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LCHARG':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">False,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LMAXMIX':</span> <span class="pre">6,</span> <span class="pre">'LMIXTAU':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">False,</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NSW':</span> <span class="pre">0,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'PARENT':</span> <span class="pre">'PBE64Base',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cf':</span> <span class="pre">'Cf',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_sv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_64'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'Normal',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENAUG':</span> <span class="pre">1360,</span> <span class="pre">'ENCUT':</span> <span class="pre">680,</span> <span class="pre">'GGA':</span> <span class="pre">'PE',</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'KSPACING':</span> <span class="pre">0.22,</span> <span class="pre">'LAECHG':</span> <span class="pre">True,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LCHARG':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">False,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LMAXMIX':</span> <span class="pre">6,</span> <span class="pre">'LMIXTAU':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">False,</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NSW':</span> <span class="pre">0,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'PARENT':</span> <span class="pre">'PBE64Base',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cf':</span> <span class="pre">'Cf',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_sv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_64'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('LPEAD',</span> <span class="pre">'NGX',</span> <span class="pre">'NGY',</span> <span class="pre">'NGZ',</span> <span class="pre">'SYMPREC',</span> <span class="pre">'IMIX',</span> <span class="pre">'LMAXMIX',</span> <span class="pre">'KGAMMA',</span> <span class="pre">'ISYM',</span> <span class="pre">'NCORE',</span> <span class="pre">'NPAR',</span> <span class="pre">'NELMIN',</span> <span class="pre">'IOPT',</span> <span class="pre">'NBANDS',</span> <span class="pre">'KPAR',</span> <span class="pre">'AMIN',</span> <span class="pre">'NELMDL',</span> <span class="pre">'BMIX',</span> <span class="pre">'AMIX_MAG',</span> <span class="pre">'BMIX_MAG')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('LPEAD',</span> <span class="pre">'NGX',</span> <span class="pre">'NGY',</span> <span class="pre">'NGZ',</span> <span class="pre">'SYMPREC',</span> <span class="pre">'IMIX',</span> <span class="pre">'LMAXMIX',</span> <span class="pre">'KGAMMA',</span> <span class="pre">'ISYM',</span> <span class="pre">'NCORE',</span> <span class="pre">'NPAR',</span> <span class="pre">'NELMIN',</span> <span class="pre">'IOPT',</span> <span class="pre">'NBANDS',</span> <span class="pre">'KPAR',</span> <span class="pre">'AMIN',</span> <span class="pre">'NELMDL',</span> <span class="pre">'BMIX',</span> <span class="pre">'AMIX_MAG',</span> <span class="pre">'BMIX_MAG')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet.prev_incar">
-<span class="sig-name descname"><span class="pre">prev_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.prev_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prev_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.prev_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet.xc_functional">
-<span class="sig-name descname"><span class="pre">xc_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'R2SCAN'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE+U'</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.xc_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xc_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'R2SCAN'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE+U'</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.xc_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputGenerator">
-<span class="sig-name descname"><span class="pre">VaspInputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L100-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputGenerator" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">VaspInputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L100-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputGenerator" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L100-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L100-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Base class representing a set of VASP input parameters with a structure
 supplied as init parameters and initialized from a dict of settings.
@@ -7171,7 +7121,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L384-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L384-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -7190,42 +7140,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.auto_ismear">
-<span class="sig-name descname"><span class="pre">auto_ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_ismear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_ismear" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.auto_ispin">
-<span class="sig-name descname"><span class="pre">auto_ispin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_ispin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_ispin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_ispin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.auto_kspacing">
-<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_kspacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_kspacing" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.auto_lreal">
-<span class="sig-name descname"><span class="pre">auto_lreal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_lreal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_lreal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_lreal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.auto_metal_kpoints">
-<span class="sig-name descname"><span class="pre">auto_metal_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_metal_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_metal_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_metal_kpoints" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.bandgap">
-<span class="sig-name descname"><span class="pre">bandgap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.bandgap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bandgap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.bandgap" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.bandgap_tol">
-<span class="sig-name descname"><span class="pre">bandgap_tol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.bandgap_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bandgap_tol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.bandgap_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.calculate_ng">
-<span class="sig-name descname"><span class="pre">calculate_ng</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_prime_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">must_inc_2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_encut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1075-L1139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.calculate_ng" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_ng</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_prime_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">must_inc_2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_encut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1075-L1139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.calculate_ng" title="Link to this definition"></a></dt>
 <dd><p>Calculate the NGX, NGY, and NGZ values using the information available in the INCAR and POTCAR
 This is meant to help with making initial guess for the FFT grid so we can interact with the Charge density API.</p>
 <dl class="field-list simple">
@@ -7248,17 +7198,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.config_dict">
-<span class="sig-name descname"><span class="pre">config_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.config_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">config_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.config_dict" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.constrain_total_magmom">
-<span class="sig-name descname"><span class="pre">constrain_total_magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.constrain_total_magmom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">constrain_total_magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.constrain_total_magmom" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.estimate_nbands">
-<span class="sig-name descname"><span class="pre">estimate_nbands</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L986-L1020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.estimate_nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">estimate_nbands</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L986-L1020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.estimate_nbands" title="Link to this definition"></a></dt>
 <dd><p>Estimate the number of bands that VASP will initialize a
 calculation with by default. Note that in practice this
 can depend on # of cores (if not set explicitly).</p>
@@ -7269,17 +7219,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.files_to_transfer">
-<span class="sig-name descname"><span class="pre">files_to_transfer</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.files_to_transfer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">files_to_transfer</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.files_to_transfer" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.force_gamma">
-<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.force_gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.force_gamma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.from_directory">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.VaspInput" title="pymatgen.io.vasp.inputs.VaspInput"><span class="pre">VaspInput</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1141-L1175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.VaspInput" title="pymatgen.io.vasp.inputs.VaspInput"><span class="pre">VaspInput</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1141-L1175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Load a set of VASP inputs from a directory.</p>
 <p>Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read
 unless optional_filenames is specified.</p>
@@ -7296,7 +7246,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.from_prev_calc">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1060-L1073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.from_prev_calc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1060-L1073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.from_prev_calc" title="Link to this definition"></a></dt>
 <dd><p>Generate a set of VASP input files for static calculations from a
 directory of previous VASP run.</p>
 <dl class="field-list simple">
@@ -7314,7 +7264,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.VaspInput" title="pymatgen.io.vasp.inputs.VaspInput"><span class="pre">VaspInput</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L443-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.VaspInput" title="pymatgen.io.vasp.inputs.VaspInput"><span class="pre">VaspInput</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L443-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Get a VASP input set.</p>
 <p>Note, if both <code class="docutils literal notranslate"><span class="pre">structure</span></code> and <code class="docutils literal notranslate"><span class="pre">prev_dir</span></code> are set, then the structure
 specified will be preferred over the final structure from the last VASP run.</p>
@@ -7342,7 +7292,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input">
-<span class="sig-name descname"><span class="pre">get_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L483-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../monty/src/monty/dev.py#L483-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input" title="Link to this definition"></a></dt>
 <dd><p>Get a VaspInput object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7353,35 +7303,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.incar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.incar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.incar" title="Link to this definition"></a></dt>
 <dd><p>The INCAR.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.international_monoclinic">
-<span class="sig-name descname"><span class="pre">international_monoclinic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.international_monoclinic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">international_monoclinic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.international_monoclinic" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.kpoints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.kpoints" title="Link to this definition"></a></dt>
 <dd><p>The KPOINTS file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 <p>Note, these updates will be ignored if the user has set user_kpoint_settings.</p>
 <dl class="field-list simple">
@@ -7400,13 +7350,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.nelect">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelect</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.nelect" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelect</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.nelect" title="Link to this definition"></a></dt>
 <dd><p>The default number of electrons for a given structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.override_from_prev_calc">
-<span class="sig-name descname"><span class="pre">override_from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1022-L1058"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.override_from_prev_calc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">override_from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1022-L1058"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.override_from_prev_calc" title="Link to this definition"></a></dt>
 <dd><p>Update the input set to include settings from a previous calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7427,102 +7377,102 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.poscar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.poscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.poscar" title="Link to this definition"></a></dt>
 <dd><p>Poscar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.potcar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar" title="Link to this definition"></a></dt>
 <dd><p>The input set’s POTCAR.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.potcar_functional">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar_functional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar_functional" title="Link to this definition"></a></dt>
 <dd><p>The functional used for POTCAR generation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.potcar_symbols">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar_symbols" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar_symbols" title="Link to this definition"></a></dt>
 <dd><p>List of POTCAR symbols.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.prev_incar">
-<span class="sig-name descname"><span class="pre">prev_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.prev_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prev_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.prev_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.prev_kpoints">
-<span class="sig-name descname"><span class="pre">prev_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.prev_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prev_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.prev_kpoints" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.reduce_structure">
-<span class="sig-name descname"><span class="pre">reduce_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.reduce_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reduce_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.reduce_structure" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.sort_structure">
-<span class="sig-name descname"><span class="pre">sort_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.sort_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.sort_structure" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.standardize">
-<span class="sig-name descname"><span class="pre">standardize</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.standardize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">standardize</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.standardize" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.sym_prec">
-<span class="sig-name descname"><span class="pre">sym_prec</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.sym_prec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sym_prec</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.sym_prec" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.use_structure_charge">
-<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.use_structure_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.use_structure_charge" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.user_incar_settings">
-<span class="sig-name descname"><span class="pre">user_incar_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_incar_settings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_incar_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_incar_settings" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.user_kpoints_settings">
-<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_kpoints_settings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_kpoints_settings" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.user_potcar_functional">
-<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_potcar_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_potcar_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.user_potcar_settings">
-<span class="sig-name descname"><span class="pre">user_potcar_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_potcar_settings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_potcar_settings" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.validate_magmom">
-<span class="sig-name descname"><span class="pre">validate_magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.validate_magmom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate_magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.validate_magmom" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.vdw">
-<span class="sig-name descname"><span class="pre">vdw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.vdw" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vdw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.vdw" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L333-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L333-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.write_input" title="Link to this definition"></a></dt>
 <dd><p>Write a set of VASP input to a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7549,13 +7499,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.auto_kspacing">
-<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandgap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L3333-L3342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.auto_kspacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandgap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L3333-L3342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.auto_kspacing" title="Link to this definition"></a></dt>
 <dd><p>Set kspacing based on the bandgap.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.batch_write_input">
-<span class="sig-name descname"><span class="pre">batch_write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">structures:</span> <span class="pre">Sequence[Structure],</span> <span class="pre">vasp_input_set=&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">PathLike</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">make_dir_if_not_present:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">sanitize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">potcar_spec:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">zip_output:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2982-L3042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.batch_write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">batch_write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">structures:</span> <span class="pre">Sequence[Structure],</span> <span class="pre">vasp_input_set=&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">PathLike</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">make_dir_if_not_present:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">sanitize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">potcar_spec:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">zip_output:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2982-L3042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.batch_write_input" title="Link to this definition"></a></dt>
 <dd><p>Batch write VASP input for a sequence of structures to
 output_dir, following the format output_dir/{group}/{formula}_{number}.</p>
 <dl class="field-list simple">
@@ -7593,7 +7543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.get_structure_from_prev_run">
-<span class="sig-name descname"><span class="pre">get_structure_from_prev_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasprun</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">outcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2903-L2941"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_structure_from_prev_run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_from_prev_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasprun</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">outcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2903-L2941"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_structure_from_prev_run" title="Link to this definition"></a></dt>
 <dd><p>Process structure from previous run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7617,7 +7567,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.get_valid_magmom_struct">
-<span class="sig-name descname"><span class="pre">get_valid_magmom_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'auto'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L3053-L3106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_valid_magmom_struct" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_valid_magmom_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'auto'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L3053-L3106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_valid_magmom_struct" title="Link to this definition"></a></dt>
 <dd><p>Make sure that the structure has valid magmoms based on the kind of calculation.</p>
 <p>Fill in missing Magmom values.</p>
 <dl class="field-list simple">
@@ -7644,7 +7594,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.get_vasprun_outcar">
-<span class="sig-name descname"><span class="pre">get_vasprun_outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2871-L2900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_vasprun_outcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vasprun_outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2871-L2900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_vasprun_outcar" title="Link to this definition"></a></dt>
 <dd><p>Get a Vasprun and Outcar from a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7662,7 +7612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.next_num_with_prime_factors">
-<span class="sig-name descname"><span class="pre">next_num_with_prime_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_prime_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">must_inc_2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1197-L1223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.next_num_with_prime_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">next_num_with_prime_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_prime_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">must_inc_2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1197-L1223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.next_num_with_prime_factors" title="Link to this definition"></a></dt>
 <dd><p>Get the next number greater than or equal to n that only has the desired prime factors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7683,13 +7633,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.primes_less_than">
-<span class="sig-name descname"><span class="pre">primes_less_than</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L1226-L1235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.primes_less_than" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">primes_less_than</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L1226-L1235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.primes_less_than" title="Link to this definition"></a></dt>
 <dd><p>Get the primes less than or equal to the max value.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.standardize_structure">
-<span class="sig-name descname"><span class="pre">standardize_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/sets.py#L2944-L2975"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.standardize_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">standardize_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/vasp/sets.py#L2944-L2975"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.standardize_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetrically standardized structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.xtb.html b/docs/pymatgen.io.xtb.html
index c7df8778c88..201a4181069 100644
--- a/docs/pymatgen.io.xtb.html
+++ b/docs/pymatgen.io.xtb.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.xtb package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.io.xtb package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.xtb.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
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-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -100,7 +102,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for writing XTB input files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.xtb.inputs.CRESTInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CRESTInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'crest_in.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xtb/inputs.py#L21-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CRESTInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'crest_in.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xtb/inputs.py#L21-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An object representing CREST input files.
 Because CREST is controlled through command line flags and external
@@ -120,7 +122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xtb.inputs.CRESTInput.constrains_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">constrains_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reference_fnm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xtb/inputs.py#L62-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput.constrains_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">constrains_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reference_fnm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xtb/inputs.py#L62-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput.constrains_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -141,7 +143,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xtb.inputs.CRESTInput.write_input_files">
-<span class="sig-name descname"><span class="pre">write_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xtb/inputs.py#L50-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput.write_input_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xtb/inputs.py#L50-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput.write_input_files" title="Link to this definition"></a></dt>
 <dd><p>Write input files to working directory.</p>
 </dd></dl>
 
@@ -153,7 +155,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Parsers for XTB output files and directories.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.xtb.outputs.CRESTOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CRESTOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/xtb/outputs.py#L21-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.outputs.CRESTOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CRESTOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../io/xtb/outputs.py#L21-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.outputs.CRESTOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parse CREST output files.</p>
 <p>Assumes runtype is iMTD-GC [default].</p>
diff --git a/docs/pymatgen.optimization.html b/docs/pymatgen.optimization.html
index 21586386f6e..8e0cd3aba71 100644
--- a/docs/pymatgen.optimization.html
+++ b/docs/pymatgen.optimization.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
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-  <title>pymatgen.optimization package &mdash; pymatgen 2024.10.3 documentation</title>
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+  <title>pymatgen.optimization package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
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@@ -15,7 +17,7 @@
   
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -100,7 +102,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the LAPJV algorithm to solve the Linear Assignment Problem.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.optimization.linear_assignment.LinearAssignment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LinearAssignment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">costs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/optimization/linear_assignment.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.linear_assignment.LinearAssignment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LinearAssignment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">costs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/optimization/linear_assignment.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.linear_assignment.LinearAssignment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class finds the solution to the Linear Assignment Problem.
 It finds a minimum cost matching between two sets, given a cost
@@ -121,13 +123,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.optimization.linear_assignment.LinearAssignment.min_cost">
-<span class="sig-name descname"><span class="pre">min_cost</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/optimization/linear_assignment.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.linear_assignment.LinearAssignment.min_cost" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">min_cost</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/optimization/linear_assignment.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.linear_assignment.LinearAssignment.min_cost" title="Link to this definition"></a></dt>
 <dd><p>The minimum cost of the matching.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.optimization.linear_assignment.LinearAssignment.solution">
-<span class="sig-name descname"><span class="pre">solution</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/optimization/linear_assignment.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.linear_assignment.LinearAssignment.solution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solution</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/optimization/linear_assignment.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.linear_assignment.LinearAssignment.solution" title="Link to this definition"></a></dt>
 <dd><p>The matching of the rows to columns. i.e solution = [1, 2, 0]
 would match row 0 to column 1, row 1 to column 2 and row 2
 to column 0. Total cost would be c[0, 1] + c[1, 2] + c[2, 0].</p>
@@ -140,7 +142,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <span id="pymatgen-optimization-neighbors-module"></span><h2>pymatgen.optimization.neighbors module<a class="headerlink" href="#module-pymatgen.optimization.neighbors" title="Link to this heading"></a></h2>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.optimization.neighbors.find_points_in_spheres">
-<span class="sig-name descname"><span class="pre">find_points_in_spheres</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_r</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/optimization/neighbors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.neighbors.find_points_in_spheres" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_points_in_spheres</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_r</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/optimization/neighbors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.neighbors.find_points_in_spheres" title="Link to this definition"></a></dt>
 <dd><p>For each point in <cite>center_coords</cite>, get all the neighboring points in <cite>all_coords</cite>
 that are within the cutoff radius <cite>r</cite>. All the coordinates should be Cartesian.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.phonon.html b/docs/pymatgen.phonon.html
index 58afd711fe0..9c73177ee49 100644
--- a/docs/pymatgen.phonon.html
+++ b/docs/pymatgen.phonon.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.phonon package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.phonon package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.phonon.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -268,7 +270,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to define a phonon band structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nac_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nac_eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L63-L348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nac_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nac_eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L63-L348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This is the most generic phonon band structure data possible
 it’s defined by a list of qpoints + frequencies for each of them.
@@ -312,13 +314,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L289-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L289-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking">
-<span class="sig-name descname"><span class="pre">asr_breaking</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol_eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L262-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">asr_breaking</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol_eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L262-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking" title="Link to this definition"></a></dt>
 <dd><p>Get the breaking of the acoustic sum rule for the three acoustic modes,
 if Gamma is present. None otherwise.
 If eigendisplacements are available they are used to determine the acoustic
@@ -330,7 +332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L320-L348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L320-L348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation of PhononBandStructure.</p>
@@ -343,13 +345,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.get_gamma_point">
-<span class="sig-name descname"><span class="pre">get_gamma_point</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L158-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_gamma_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gamma_point</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L158-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_gamma_point" title="Link to this definition"></a></dt>
 <dd><p>Get the Gamma q-point as a Kpoint object (or None if not found).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir">
-<span class="sig-name descname"><span class="pre">get_nac_eigendisplacements_along_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direction</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L244-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nac_eigendisplacements_along_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direction</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L244-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir" title="Link to this definition"></a></dt>
 <dd><p>Get the nac_eigendisplacements for the given direction (not necessarily a versor).
 None if the direction is not present or nac_eigendisplacements has not been calculated.</p>
 <dl class="field-list simple">
@@ -365,7 +367,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir">
-<span class="sig-name descname"><span class="pre">get_nac_frequencies_along_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L226-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nac_frequencies_along_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L226-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir" title="Link to this definition"></a></dt>
 <dd><p>Get the nac_frequencies for the given direction (not necessarily a versor).
 None if the direction is not present or nac_frequencies has not been calculated.</p>
 <dl class="field-list simple">
@@ -381,13 +383,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_eigendisplacements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_eigendisplacements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements" title="Link to this definition"></a></dt>
 <dd><p>True if eigendisplacements are present.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq">
-<span class="sig-name descname"><span class="pre">has_imaginary_freq</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L188-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_imaginary_freq</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L188-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq" title="Link to this definition"></a></dt>
 <dd><p>True if imaginary frequencies are present anywhere in the band structure. Always True if
 has_imaginary_gamma_freq is True.</p>
 <dl class="field-list simple">
@@ -399,7 +401,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_gamma_freq">
-<span class="sig-name descname"><span class="pre">has_imaginary_gamma_freq</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L197-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_gamma_freq" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_imaginary_gamma_freq</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L197-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_gamma_freq" title="Link to this definition"></a></dt>
 <dd><p>Check if there are imaginary modes at the gamma point and all close points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -410,26 +412,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_nac">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_nac</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_nac" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_nac</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_nac" title="Link to this definition"></a></dt>
 <dd><p>True if nac_frequencies are present (i.e. the band structure has been
 calculated taking into account Born-charge-derived non-analytical corrections at Gamma).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.max_freq">
-<span class="sig-name descname"><span class="pre">max_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L172-L176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.max_freq" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L172-L176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.max_freq" title="Link to this definition"></a></dt>
 <dd><p>Get the q-point where the maximum frequency is reached and its value.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.min_freq">
-<span class="sig-name descname"><span class="pre">min_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L166-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.min_freq" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">min_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L166-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.min_freq" title="Link to this definition"></a></dt>
 <dd><p>Get the q-point where the minimum frequency is reached and its value.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.width">
-<span class="sig-name descname"><span class="pre">width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_imaginary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L178-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.width" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_imaginary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L178-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.width" title="Link to this definition"></a></dt>
 <dd><p>Get the difference between the maximum and minimum frequencies anywhere in the
 band structure, not necessarily at identical same q-points. If with_imaginary is False,
 only positive frequencies are considered.</p>
@@ -439,7 +441,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L351-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L351-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononBandStructure</span></code></a></p>
 <p>Store phonon band structures along selected (symmetry) lines in the Brillouin zone.
 We call the different symmetry lines (ex: \Gamma to Z) “branches”.</p>
@@ -473,26 +475,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L644-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L644-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite">
-<span class="sig-name descname"><span class="pre">as_phononwebsite</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L533-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_phononwebsite</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L533-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite" title="Link to this definition"></a></dt>
 <dd><p>Return a dictionary with the phononwebsite format:
 <a class="reference external" href="https://henriquemiranda.github.io/phononwebsite">https://henriquemiranda.github.io/phononwebsite</a>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder">
-<span class="sig-name descname"><span class="pre">band_reorder</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L613-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">band_reorder</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L613-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder" title="Link to this definition"></a></dt>
 <dd><p>Re-order the eigenvalues according to the similarity of the eigenvectors.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L654-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L654-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -505,7 +507,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch">
-<span class="sig-name descname"><span class="pre">get_branch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L500-L524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_branch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L500-L524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch" title="Link to this definition"></a></dt>
 <dd><p>Get in what branch(es) is the qpoint. There can be several branches.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -527,7 +529,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints">
-<span class="sig-name descname"><span class="pre">get_equivalent_qpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L474-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equivalent_qpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L474-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints" title="Link to this definition"></a></dt>
 <dd><p>Get the list of qpoint indices equivalent (meaning they are the
 same frac coords) to the given one.</p>
 <dl class="field-list simple">
@@ -547,7 +549,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite">
-<span class="sig-name descname"><span class="pre">write_phononwebsite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L526-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_phononwebsite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L526-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite" title="Link to this definition"></a></dt>
 <dd><p>Write a JSON file for the phononwebsite:
 <a class="reference external" href="https://henriquemiranda.github.io/phononwebsite">https://henriquemiranda.github.io/phononwebsite</a>.</p>
 </dd></dl>
@@ -556,19 +558,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.eigenvectors_from_displacements">
-<span class="sig-name descname"><span class="pre">eigenvectors_from_displacements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L40-L42"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.eigenvectors_from_displacements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvectors_from_displacements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L40-L42"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.eigenvectors_from_displacements" title="Link to this definition"></a></dt>
 <dd><p>Calculate the eigenvectors from the atomic displacements.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.estimate_band_connection">
-<span class="sig-name descname"><span class="pre">estimate_band_connection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_eigvecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigvecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_band_order</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L45-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.estimate_band_connection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">estimate_band_connection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_eigvecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigvecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_band_order</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L45-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.estimate_band_connection" title="Link to this definition"></a></dt>
 <dd><p>A function to order the phonon eigenvectors taken from phonopy.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.get_reasonable_repetitions">
-<span class="sig-name descname"><span class="pre">get_reasonable_repetitions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/bandstructure.py#L26-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.get_reasonable_repetitions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reasonable_repetitions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/bandstructure.py#L26-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.get_reasonable_repetitions" title="Link to this definition"></a></dt>
 <dd><p>Choose the number of repetitions in a supercell
 according to the number of atoms in the system.</p>
 </dd></dl>
@@ -579,12 +581,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines classes to represent the phonon density of states.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompletePhononDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ph_doses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L583-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompletePhononDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ph_doses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L583-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononDos</span></code></a></p>
 <p>This wrapper class defines a total dos, and also provides a list of PDos.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.pdos">
-<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.pdos" title="Link to this definition"></a></dt>
 <dd><p>Dict of partial densities of the form {Site:Densities}.
 Densities are a dict of {Orbital:Values} where Values are a list of floats.
 Site is a pymatgen.core.sites.Site object.</p>
@@ -606,19 +608,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L638-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L638-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of CompletePhononDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L629-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L629-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get CompleteDos object from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.get_element_dos">
-<span class="sig-name descname"><span class="pre">get_element_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L614-L627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_element_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L614-L627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_element_dos" title="Link to this definition"></a></dt>
 <dd><p>Get element projected Dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -632,7 +634,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.get_site_dos">
-<span class="sig-name descname"><span class="pre">get_site_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L603-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_site_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L603-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_site_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the Dos for a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -651,7 +653,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L31-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L31-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic DOS object. All other DOS objects are extended versions of this object.</p>
 <dl class="field-list simple">
@@ -664,13 +666,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L148-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L148-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of PhononDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.cv">
-<span class="sig-name descname"><span class="pre">cv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L175-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.cv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L175-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.cv" title="Link to this definition"></a></dt>
 <dd><p>Constant volume specific heat C_v at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -697,7 +699,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.entropy">
-<span class="sig-name descname"><span class="pre">entropy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L212-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.entropy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entropy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L212-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.entropy" title="Link to this definition"></a></dt>
 <dd><p>Vibrational entropy at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -724,7 +726,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.fp_to_dict">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fp_to_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDosFingerprint" title="pymatgen.phonon.dos.PhononDosFingerprint"><span class="pre">PhononDosFingerprint</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L485-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.fp_to_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fp_to_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDosFingerprint" title="pymatgen.phonon.dos.PhononDosFingerprint"><span class="pre">PhononDosFingerprint</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L485-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.fp_to_dict" title="Link to this definition"></a></dt>
 <dd><p>Convert a fingerprint into a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -741,13 +743,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L143-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L143-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get PhononDos object from dict representation of PhononDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_dos_fp">
-<span class="sig-name descname"><span class="pre">get_dos_fp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">binning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_f</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_f</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">256</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDosFingerprint" title="pymatgen.phonon.dos.PhononDosFingerprint"><span class="pre">PhononDosFingerprint</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L421-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_dos_fp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_fp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">binning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_f</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_f</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">256</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDosFingerprint" title="pymatgen.phonon.dos.PhononDosFingerprint"><span class="pre">PhononDosFingerprint</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L421-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_dos_fp" title="Link to this definition"></a></dt>
 <dd><p>Generate the DOS fingerprint.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -775,7 +777,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_dos_fp_similarity">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_dos_fp_similarity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDosFingerprint" title="pymatgen.phonon.dos.PhononDosFingerprint"><span class="pre">PhononDosFingerprint</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDosFingerprint" title="pymatgen.phonon.dos.PhononDosFingerprint"><span class="pre">PhononDosFingerprint</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">col</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'All'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'tanimoto'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'wasserstein'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cosine-sim'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'tanimoto'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L500-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_dos_fp_similarity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_dos_fp_similarity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDosFingerprint" title="pymatgen.phonon.dos.PhononDosFingerprint"><span class="pre">PhononDosFingerprint</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDosFingerprint" title="pymatgen.phonon.dos.PhononDosFingerprint"><span class="pre">PhononDosFingerprint</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">col</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'All'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'tanimoto'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'wasserstein'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cosine-sim'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'tanimoto'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L500-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_dos_fp_similarity" title="Link to this definition"></a></dt>
 <dd><p>Calculate the similarity index between two fingerprints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -806,7 +808,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_interpolated_value">
-<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequency</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L128-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_interpolated_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequency</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L128-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_interpolated_value" title="Link to this definition"></a></dt>
 <dd><p>Get interpolated density for a particular frequency.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -817,7 +819,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_last_peak">
-<span class="sig-name descname"><span class="pre">get_last_peak</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L380-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_last_peak" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_last_peak</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L380-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_last_peak" title="Link to this definition"></a></dt>
 <dd><p>Find the last peak in the phonon DOS defined as the highest frequency with a DOS
 value at least threshold * height of the overall highest DOS peak.
 A peak is any local maximum of the DOS as a function of frequency.
@@ -842,7 +844,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_smeared_densities">
-<span class="sig-name descname"><span class="pre">get_smeared_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L43-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_smeared_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_smeared_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L43-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_smeared_densities" title="Link to this definition"></a></dt>
 <dd><p>Get the densities, but with a Gaussian smearing of
 std dev sigma applied.</p>
 <dl class="field-list simple">
@@ -861,7 +863,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.helmholtz_free_energy">
-<span class="sig-name descname"><span class="pre">helmholtz_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L282-L315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.helmholtz_free_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">helmholtz_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L282-L315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.helmholtz_free_energy" title="Link to this definition"></a></dt>
 <dd><p>Phonon contribution to the Helmholtz free energy at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -888,13 +890,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.ind_zero_freq">
-<span class="sig-name descname"><span class="pre">ind_zero_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.ind_zero_freq" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ind_zero_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.ind_zero_freq" title="Link to this definition"></a></dt>
 <dd><p>Index of the first point for which the frequencies are &gt;= 0.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.internal_energy">
-<span class="sig-name descname"><span class="pre">internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L247-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.internal_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L247-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.internal_energy" title="Link to this definition"></a></dt>
 <dd><p>Phonon contribution to the internal energy at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -921,7 +923,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.mae">
-<span class="sig-name descname"><span class="pre">mae</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_sided</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L343-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.mae" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mae</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_sided</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L343-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.mae" title="Link to this definition"></a></dt>
 <dd><p>Mean absolute error between two DOSs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -942,7 +944,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.r2_score">
-<span class="sig-name descname"><span class="pre">r2_score</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L365-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.r2_score" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">r2_score</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L365-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.r2_score" title="Link to this definition"></a></dt>
 <dd><p>R^2 score between two DOSs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -959,7 +961,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.zero_point_energy">
-<span class="sig-name descname"><span class="pre">zero_point_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L317-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.zero_point_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zero_point_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L317-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.zero_point_energy" title="Link to this definition"></a></dt>
 <dd><p>Zero point energy of the system. Only positive frequencies will be used.
 Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
 of Avogadro times the atoms in a unit cell. To compare with experimental data the result
@@ -980,7 +982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDosFingerprint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDosFingerprint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin_width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/dos.py#L563-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDosFingerprint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDosFingerprint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin_width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/dos.py#L563-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDosFingerprint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Represents a Phonon Density of States (DOS) fingerprint.</p>
 <p>This named tuple is used to store information related to the Density of States (DOS)
@@ -998,25 +1000,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Create new instance of PhononDosFingerprint(frequencies, densities, n_bins, bin_width)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDosFingerprint.bin_width">
-<span class="sig-name descname"><span class="pre">bin_width</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDosFingerprint.bin_width" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bin_width</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDosFingerprint.bin_width" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDosFingerprint.densities">
-<span class="sig-name descname"><span class="pre">densities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDosFingerprint.densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">densities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDosFingerprint.densities" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDosFingerprint.frequencies">
-<span class="sig-name descname"><span class="pre">frequencies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDosFingerprint.frequencies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frequencies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDosFingerprint.frequencies" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDosFingerprint.n_bins">
-<span class="sig-name descname"><span class="pre">n_bins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDosFingerprint.n_bins" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n_bins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDosFingerprint.n_bins" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
@@ -1028,7 +1030,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to define a Grueneisen band structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenParameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/gruneisen.py#L41-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenParameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/gruneisen.py#L41-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store the Gruneisen parameter for a single q-point on a regular grid.</p>
 <dl class="field-list simple">
@@ -1046,14 +1048,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">acoustic_debye_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">acoustic_debye_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp" title="Link to this definition"></a></dt>
 <dd><p>Acoustic Debye temperature in K, i.e. the Debye temperature divided by n_sites**(1/3).
 Adapted from abipy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen">
-<span class="sig-name descname"><span class="pre">average_gruneisen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">t</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">squared</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acoustic'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/gruneisen.py#L70-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">average_gruneisen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">t</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">squared</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acoustic'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/gruneisen.py#L70-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen" title="Link to this definition"></a></dt>
 <dd><p>Calculate the average of the Gruneisen based on the values on the regular grid.
 If squared is True, the average will use the squared value of the Gruneisen and a squared root
 is performed on the final result.
@@ -1079,13 +1081,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">debye_temp_limit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">debye_temp_limit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit" title="Link to this definition"></a></dt>
 <dd><p>Debye temperature in K. Adapted from apipy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy">
-<span class="sig-name descname"><span class="pre">debye_temp_phonopy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">freq_max_fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/gruneisen.py#L212-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">debye_temp_phonopy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">freq_max_fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/gruneisen.py#L212-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy" title="Link to this definition"></a></dt>
 <dd><p>Get Debye temperature in K as implemented in phonopy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1100,19 +1102,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.phdos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">phdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.phdos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">phdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.phdos" title="Link to this definition"></a></dt>
 <dd><p>The phonon DOS (re)constructed from the gruneisen.yaml file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.tdos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.tdos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.tdos" title="Link to this definition"></a></dt>
 <dd><p>The total DOS (re)constructed from the gruneisen.yaml file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack">
-<span class="sig-name descname"><span class="pre">thermal_conductivity_slack</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">squared</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acoustic'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta_d</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/gruneisen.py#L134-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">thermal_conductivity_slack</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">squared</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acoustic'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta_d</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/gruneisen.py#L134-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack" title="Link to this definition"></a></dt>
 <dd><p>Calculate the thermal conductivity at the acoustic Debye temperature with the Slack formula,
 using the average Gruneisen. Adapted from abipy.</p>
 <dl class="field-list simple">
@@ -1141,7 +1143,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenPhononBandStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisenparameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/gruneisen.py#L241-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisenparameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/gruneisen.py#L241-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononBandStructure</span></code></a></p>
 <p>This is the most generic phonon band structure data possible
 it’s defined by a list of qpoints + frequencies for each of them.
@@ -1177,7 +1179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/gruneisen.py#L298-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/gruneisen.py#L298-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>MSONable dict.</p>
@@ -1190,7 +1192,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/gruneisen.py#L321-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/gruneisen.py#L321-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1208,7 +1210,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisenparameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/gruneisen.py#L346-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisenparameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/gruneisen.py#L346-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">GruneisenPhononBandStructure</span></code></a>, <a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononBandStructureSymmLine</span></code></a></p>
 <p>Store a GruneisenPhononBandStructureSymmLine together with Grueneisen parameters
 for every frequency.</p>
@@ -1241,7 +1243,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/gruneisen.py#L406-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/gruneisen.py#L406-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1263,7 +1265,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 where it was originally done by Guido Petretto and Matteo Giantomassi.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IRDielectricTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oscillator_strength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ph_freqs_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon_infinity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/ir_spectra.py#L36-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IRDielectricTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oscillator_strength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ph_freqs_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon_infinity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/ir_spectra.py#L36-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Handle the Ionic Dielectric Tensor
 The implementation is adapted from Abipy
@@ -1281,19 +1283,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/ir_spectra.py#L81-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/ir_spectra.py#L81-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of IRDielectricTensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/ir_spectra.py#L62-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/ir_spectra.py#L62-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get IRDielectricTensor from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.get_ir_spectra">
-<span class="sig-name descname"><span class="pre">get_ir_spectra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/ir_spectra.py#L97-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_ir_spectra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ir_spectra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/ir_spectra.py#L97-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_ir_spectra" title="Link to this definition"></a></dt>
 <dd><p>The IR spectra is obtained for the different directions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1321,7 +1323,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.get_plotter">
-<span class="sig-name descname"><span class="pre">get_plotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('xx',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'reim'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.vis.html#pymatgen.vis.plotters.SpectrumPlotter" title="pymatgen.vis.plotters.SpectrumPlotter"><span class="pre">SpectrumPlotter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/ir_spectra.py#L195-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_plotter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('xx',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'reim'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.vis.html#pymatgen.vis.plotters.SpectrumPlotter" title="pymatgen.vis.plotters.SpectrumPlotter"><span class="pre">SpectrumPlotter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/ir_spectra.py#L195-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_plotter" title="Link to this definition"></a></dt>
 <dd><p>Return an instance of the Spectrum plotter containing the different requested components.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1341,7 +1343,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.get_spectrum">
-<span class="sig-name descname"><span class="pre">get_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">component</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><span class="pre">Spectrum</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/ir_spectra.py#L168-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_spectrum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">component</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><span class="pre">Spectrum</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/ir_spectra.py#L168-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_spectrum" title="Link to this definition"></a></dt>
 <dd><p>component: either two indexes or a string like ‘xx’ to plot the (0,0) component
 reim: only “re” or “im”
 broad: a list of broadenings or a single broadening for the phonon peaks.</p>
@@ -1349,19 +1351,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.max_phfreq">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_phfreq</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/ir_spectra.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.max_phfreq" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_phfreq</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/ir_spectra.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.max_phfreq" title="Link to this definition"></a></dt>
 <dd><p>Maximum phonon frequency.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.nph_freqs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nph_freqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/ir_spectra.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.nph_freqs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nph_freqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/ir_spectra.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.nph_freqs" title="Link to this definition"></a></dt>
 <dd><p>Number of phonon frequencies.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.plot">
-<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('xx',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'reim'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_phonon_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L137-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('xx',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'reim'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_phonon_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L137-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.plot" title="Link to this definition"></a></dt>
 <dd><p>Helper function to generate the Spectrum plotter and directly plot the results.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1417,7 +1419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.write_json">
-<span class="sig-name descname"><span class="pre">write_json</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/ir_spectra.py#L92-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.write_json" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_json</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/ir_spectra.py#L92-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.write_json" title="Link to this definition"></a></dt>
 <dd><p>Save a JSON file with this data.</p>
 </dd></dl>
 
@@ -1429,19 +1431,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements plotter for DOS and band structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.FreqUnits">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FreqUnits</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L36-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FreqUnits</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L36-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Conversion factor from THz to the required units and the label.</p>
 <p>Create new instance of FreqUnits(factor, label)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.FreqUnits.factor">
-<span class="sig-name descname"><span class="pre">factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits.factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits.factor" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.FreqUnits.label">
-<span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits.label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits.label" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -1449,7 +1451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"><span class="pre">GruneisenPhononBandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L1074-L1298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"><span class="pre">GruneisenPhononBandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L1074-L1298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="pymatgen.phonon.plotter.PhononBSPlotter"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononBSPlotter</span></code></a></p>
 <p>Plot or get data to facilitate the plot of band structure objects.</p>
 <dl class="field-list simple">
@@ -1459,7 +1461,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter.bs_plot_data">
-<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L1090-L1128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L1090-L1128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
 <dd><p>Get the data nicely formatted for a plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1479,7 +1481,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter.get_plot_gs">
-<span class="sig-name descname"><span class="pre">get_plot_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_ph_bs_with_gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L1130-L1220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.get_plot_gs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_ph_bs_with_gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L1130-L1220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.get_plot_gs" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib object for the Gruneisen bandstructure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1496,7 +1498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter.plot_compare_gs">
-<span class="sig-name descname"><span class="pre">plot_compare_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter" title="pymatgen.phonon.plotter.GruneisenPhononBSPlotter"><span class="pre">GruneisenPhononBSPlotter</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L1261-L1298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.plot_compare_gs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_compare_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter" title="pymatgen.phonon.plotter.GruneisenPhononBSPlotter"><span class="pre">GruneisenPhononBSPlotter</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L1261-L1298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.plot_compare_gs" title="Link to this definition"></a></dt>
 <dd><p>Plot two band structure for comparison. One is in red the other in blue.
 The two band structures need to be defined on the same symmetry lines!
 and the distance between symmetry lines is
@@ -1520,7 +1522,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter.save_plot_gs">
-<span class="sig-name descname"><span class="pre">save_plot_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_ph_bs_with_gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L1239-L1259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.save_plot_gs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_ph_bs_with_gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L1239-L1259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.save_plot_gs" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1538,7 +1540,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter.show_gs">
-<span class="sig-name descname"><span class="pre">show_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_ph_bs_with_gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L1222-L1237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.show_gs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_ph_bs_with_gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L1222-L1237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.show_gs" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1556,7 +1558,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter" title="pymatgen.phonon.gruneisen.GruneisenParameter"><span class="pre">GruneisenParameter</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L1001-L1071"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter" title="pymatgen.phonon.gruneisen.GruneisenParameter"><span class="pre">GruneisenParameter</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L1001-L1071"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot GruneisenParameter.</p>
 <p>Plot information from GruneisenParameter.</p>
@@ -1567,7 +1569,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'o'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">markersize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L1012-L1045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'o'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">markersize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L1012-L1045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Will produce a plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1588,7 +1590,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L1056-L1071"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L1056-L1071"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Will save the plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1603,7 +1605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L1047-L1054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L1047-L1054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Will show the plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1616,7 +1618,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L307-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L307-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot or get data to facilitate the plot of band structure objects.</p>
 <dl class="field-list simple">
@@ -1630,7 +1632,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.bs_plot_data">
-<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L346-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L346-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
 <dd><p>Get the data nicely formatted for a plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1649,7 +1651,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L379-L423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L379-L423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib object for the bandstructure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1666,7 +1668,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.get_proj_plot">
-<span class="sig-name descname"><span class="pre">get_proj_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_comb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'element'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L462-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_proj_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_proj_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_comb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'element'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L462-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_proj_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib object for the bandstructure plot projected along atomic
 sites.</p>
 <dl class="field-list simple">
@@ -1689,7 +1691,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.get_ticks">
-<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L618-L655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_ticks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L618-L655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_ticks" title="Link to this definition"></a></dt>
 <dd><p>Get all ticks and labels for a band structure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1704,19 +1706,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.n_bands">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.n_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.n_bands" title="Link to this definition"></a></dt>
 <dd><p>Number of bands.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.plot_brillouin">
-<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L762-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L762-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
 <dd><p>Plot the Brillouin zone.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.plot_compare">
-<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="pymatgen.phonon.plotter.PhononBSPlotter"><span class="pre">PhononBSPlotter</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="pymatgen.phonon.plotter.PhononBSPlotter"><span class="pre">PhononBSPlotter</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">self_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'self'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_incompatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L657-L760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.plot_compare" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="pymatgen.phonon.plotter.PhononBSPlotter"><span class="pre">PhononBSPlotter</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="pymatgen.phonon.plotter.PhononBSPlotter"><span class="pre">PhononBSPlotter</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">self_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'self'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_incompatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L657-L760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.plot_compare" title="Link to this definition"></a></dt>
 <dd><p>Plot two band structure for comparison. self in blue, others in red, green, …
 The band structures need to be defined on the same symmetry lines!
 The distance between symmetry lines is determined by the band structure used to
@@ -1749,7 +1751,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L577-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L577-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1764,7 +1766,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L563-L575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L563-L575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1778,7 +1780,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.show_proj">
-<span class="sig-name descname"><span class="pre">show_proj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_comb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'element'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L594-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.show_proj" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show_proj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_comb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'element'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L594-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.show_proj" title="Link to this definition"></a></dt>
 <dd><p>Show the projected plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1802,7 +1804,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L74-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L74-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot phonon DOSs. The interface is very flexible to accommodate the many
 different ways in which people want to view DOS.
@@ -1826,7 +1828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.add_dos">
-<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L105-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.add_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L105-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.add_dos" title="Link to this definition"></a></dt>
 <dd><p>Add a dos for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1841,7 +1843,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.add_dos_dict">
-<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L120-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L120-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of doses, with an optional sorting function for the
 keys.</p>
 <dl class="field-list simple">
@@ -1856,7 +1858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.get_dos_dict">
-<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L132-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L132-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the added doses as a json-serializable dict. Note that if you
 have specified smearing for the DOS plot, the densities returned will
 be the smeared densities, not the original densities.</p>
@@ -1872,7 +1874,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L142-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L142-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1893,7 +1895,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L261-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L261-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1913,7 +1915,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L286-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L286-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1933,7 +1935,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermoPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L779-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermoPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L779-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plotter for thermodynamic properties obtained from phonon DOS.
 If the structure corresponding to the DOS, it will be used to extract the formula unit and provide
@@ -1948,7 +1950,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter.plot_cv">
-<span class="sig-name descname"><span class="pre">plot_cv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L845-L863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_cv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_cv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L845-L863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_cv" title="Link to this definition"></a></dt>
 <dd><p>Plots the constant volume specific heat C_v in a temperature range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2008,7 +2010,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter.plot_entropy">
-<span class="sig-name descname"><span class="pre">plot_entropy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L865-L883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_entropy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_entropy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L865-L883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_entropy" title="Link to this definition"></a></dt>
 <dd><p>Plots the vibrational entrpy in a temperature range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2068,7 +2070,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter.plot_helmholtz_free_energy">
-<span class="sig-name descname"><span class="pre">plot_helmholtz_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L912-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_helmholtz_free_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_helmholtz_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L912-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_helmholtz_free_energy" title="Link to this definition"></a></dt>
 <dd><p>Plots the vibrational contribution to the Helmoltz free energy in a temperature range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2128,7 +2130,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter.plot_internal_energy">
-<span class="sig-name descname"><span class="pre">plot_internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L885-L910"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_internal_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L885-L910"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_internal_energy" title="Link to this definition"></a></dt>
 <dd><p>Plots the vibrational internal energy in a temperature range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2188,7 +2190,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter.plot_thermodynamic_properties">
-<span class="sig-name descname"><span class="pre">plot_thermodynamic_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L941-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_thermodynamic_properties" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_thermodynamic_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L941-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_thermodynamic_properties" title="Link to this definition"></a></dt>
 <dd><p>Plots all the thermodynamic properties in a temperature range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2250,7 +2252,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.freq_units">
-<span class="sig-name descname"><span class="pre">freq_units</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.plotter.FreqUnits" title="pymatgen.phonon.plotter.FreqUnits"><span class="pre">FreqUnits</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/plotter.py#L43-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.freq_units" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">freq_units</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.plotter.FreqUnits" title="pymatgen.phonon.plotter.FreqUnits"><span class="pre">FreqUnits</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/plotter.py#L43-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.freq_units" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>units</strong> – str, accepted values: thz, ev, mev, ha, cm-1, cm^-1.</p>
@@ -2267,7 +2269,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to handle thermal displacement matrices (anisotropic displacement parameters).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermalDisplacementMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cart</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/thermal_displacements.py#L43-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermalDisplacementMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cart</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/thermal_displacements.py#L43-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Handle thermal displacement matrices
 This class stores thermal displacement matrices in Ucart format.</p>
@@ -2292,7 +2294,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.B">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">B</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.B" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">B</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.B" title="Link to this definition"></a></dt>
 <dd><p>Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2306,7 +2308,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.U1U2U3">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">U1U2U3</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.U1U2U3" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">U1U2U3</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.U1U2U3" title="Link to this definition"></a></dt>
 <dd><p>Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2320,7 +2322,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ucif">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ucif</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ucif" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ucif</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ucif" title="Link to this definition"></a></dt>
 <dd><p>Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2334,7 +2336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ustar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ustar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ustar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ustar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ustar" title="Link to this definition"></a></dt>
 <dd><p>Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2348,7 +2350,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.beta">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.beta" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.beta" title="Link to this definition"></a></dt>
 <dd><p>Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2362,7 +2364,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.compute_directionality_quality_criterion">
-<span class="sig-name descname"><span class="pre">compute_directionality_quality_criterion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/thermal_displacements.py#L248-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.compute_directionality_quality_criterion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_directionality_quality_criterion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/thermal_displacements.py#L248-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.compute_directionality_quality_criterion" title="Link to this definition"></a></dt>
 <dd><p>Will compute directionality of prolate displacement ellipsoids as described in
 <a class="reference external" href="https://doi.org/10.1039/C9CE00794F">https://doi.org/10.1039/C9CE00794F</a> with the earlier implementation: <a class="reference external" href="https://github.com/damMroz/Angle/">https://github.com/damMroz/Angle/</a>.</p>
 <dl class="field-list simple">
@@ -2391,7 +2393,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_Ucif">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Ucif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/thermal_displacements.py#L421-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_Ucif" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Ucif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/thermal_displacements.py#L421-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_Ucif" title="Link to this definition"></a></dt>
 <dd><p>Starting from a numpy array, it will convert Ucif values into Ucart values and initialize the class.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2413,7 +2415,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_P1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/thermal_displacements.py#L520-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_P1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/thermal_displacements.py#L520-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1" title="Link to this definition"></a></dt>
 <dd><p>Reads a CIF with P1 symmetry including positions and ADPs.
 Currently, no check of symmetry is performed as CifParser methods cannot be easily reused.</p>
 <dl class="field-list simple">
@@ -2428,7 +2430,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure_with_site_properties_Ucif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/thermal_displacements.py#L501-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure_with_site_properties_Ucif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/thermal_displacements.py#L501-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif" title="Link to this definition"></a></dt>
 <dd><p>Will create this object with the help of a structure with site properties.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2446,7 +2448,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_full_matrix">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_full_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/thermal_displacements.py#L90-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_full_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_full_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/thermal_displacements.py#L90-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_full_matrix" title="Link to this definition"></a></dt>
 <dd><p>Transfers the reduced matrix to the full matrix (order of reduced matrix U11, U22, U33, U23, U13, U12).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2460,7 +2462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_reduced_matrix">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_reduced_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/thermal_displacements.py#L116-L137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_reduced_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_reduced_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/thermal_displacements.py#L116-L137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_reduced_matrix" title="Link to this definition"></a></dt>
 <dd><p>Transfers the full matrix to reduced matrix (order of reduced matrix U11, U22, U33, U23, U13, U12).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2474,13 +2476,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.ratio_prolate">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ratio_prolate</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.ratio_prolate" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ratio_prolate</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.ratio_prolate" title="Link to this definition"></a></dt>
 <dd><p>This will compute ratio between largest and smallest eigenvalue of Ucart.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif">
-<span class="sig-name descname"><span class="pre">to_structure_with_site_properties_Ucif</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/thermal_displacements.py#L467-L499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_structure_with_site_properties_Ucif</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/thermal_displacements.py#L467-L499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif" title="Link to this definition"></a></dt>
 <dd><p>Transfers this object into a structure with site properties (Ucif).
 This is useful for sorting the atoms in the structure including site properties.
 e.g. with code like this:
@@ -2498,7 +2500,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.visualize_directionality_quality_criterion">
-<span class="sig-name descname"><span class="pre">visualize_directionality_quality_criterion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'visualization.vesta'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">which_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/thermal_displacements.py#L313-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.visualize_directionality_quality_criterion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">visualize_directionality_quality_criterion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'visualization.vesta'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">which_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/thermal_displacements.py#L313-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.visualize_directionality_quality_criterion" title="Link to this definition"></a></dt>
 <dd><p>Will create a VESTA file for visualization of the directionality criterion.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2514,7 +2516,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif">
-<span class="sig-name descname"><span class="pre">write_cif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../phonon/thermal_displacements.py#L213-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_cif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../phonon/thermal_displacements.py#L213-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif" title="Link to this definition"></a></dt>
 <dd><p>Write a CIF including thermal displacements.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.symmetry.html b/docs/pymatgen.symmetry.html
index 5f22ee53d57..d81809d8c09 100644
--- a/docs/pymatgen.symmetry.html
+++ b/docs/pymatgen.symmetry.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.symmetry package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.symmetry package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
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   <!--[if lt IE 9]>
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@@ -15,7 +17,7 @@
   
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         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
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@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -293,7 +295,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigen_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1010-L1553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigen_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1010-L1553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class to analyze the point group of a molecule.</p>
 <p>The general outline of the algorithm is as follows:</p>
@@ -336,7 +338,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms">
-<span class="sig-name descname"><span class="pre">get_equivalent_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1508-L1519"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equivalent_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1508-L1519"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get sets of equivalent atoms with symmetry operations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -359,13 +361,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_pointgroup">
-<span class="sig-name descname"><span class="pre">get_pointgroup</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.symmetry.analyzer.PointGroupOperations" title="pymatgen.symmetry.analyzer.PointGroupOperations"><span class="pre">PointGroupOperations</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1365-L1367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_pointgroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pointgroup</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.symmetry.analyzer.PointGroupOperations" title="pymatgen.symmetry.analyzer.PointGroupOperations"><span class="pre">PointGroupOperations</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1365-L1367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_pointgroup" title="Link to this definition"></a></dt>
 <dd><p>Get a PointGroup object for the molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number">
-<span class="sig-name descname"><span class="pre">get_rotational_symmetry_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1377-L1394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rotational_symmetry_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1377-L1394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number" title="Link to this definition"></a></dt>
 <dd><p>Get rotational symmetry number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -379,7 +381,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_symmetry_operations">
-<span class="sig-name descname"><span class="pre">get_symmetry_operations</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1369-L1375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_symmetry_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetry_operations</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1369-L1375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_symmetry_operations" title="Link to this definition"></a></dt>
 <dd><p>Get symmetry operations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -393,12 +395,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.inversion_op">
-<span class="sig-name descname"><span class="pre">inversion_op</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">SymmOp(self.affine_matrix=array([[-1.,</span> <span class="pre">-0.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-1.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-0.,</span> <span class="pre">-1.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-0.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">1.]]))</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.inversion_op" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inversion_op</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">SymmOp(self.affine_matrix=array([[-1.,</span> <span class="pre">-0.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-1.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-0.,</span> <span class="pre">-1.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-0.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">1.]]))</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.inversion_op" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op">
-<span class="sig-name descname"><span class="pre">is_valid_op</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1396-L1412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_valid_op</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1396-L1412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op" title="Link to this definition"></a></dt>
 <dd><p>Check if a particular symmetry operation is a valid symmetry operation for a
 molecule, i.e., the operation maps all atoms to another equivalent atom.</p>
 <dl class="field-list simple">
@@ -416,7 +418,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule">
-<span class="sig-name descname"><span class="pre">symmetrize_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1521-L1553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetrize_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1521-L1553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get a symmetrized molecule.</p>
 <p>The equivalent atoms obtained via
 <a class="reference internal" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms" title="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms"><code class="xref py py-meth docutils literal notranslate"><span class="pre">get_equivalent_atoms()</span></code></a>
@@ -451,12 +453,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupOperations">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sch_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1742-L1768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupOperations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sch_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1742-L1768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupOperations" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code></p>
 <p>Represents a point group, which is a sequence of symmetry operations.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupOperations.sch_symbol">
-<span class="sig-name descname"><span class="pre">sch_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupOperations.sch_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sch_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupOperations.sch_symbol" title="Link to this definition"></a></dt>
 <dd><p>Schoenflies symbol of the point group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -481,7 +483,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpacegroupAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L84-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpacegroupAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L84-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Takes a pymatgen Structure object and a symprec.</p>
 <p>Uses spglib to perform various symmetry finding operations.</p>
@@ -502,7 +504,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.find_primitive">
-<span class="sig-name descname"><span class="pre">find_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L386-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.find_primitive" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L386-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.find_primitive" title="Link to this definition"></a></dt>
 <dd><p>Find a primitive version of the unit cell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -525,7 +527,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_standard_structure">
-<span class="sig-name descname"><span class="pre">get_conventional_standard_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L603-L943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_standard_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_conventional_standard_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L603-L943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_standard_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a structure with a conventional cell according to certain standards. The
 standards are defined in Setyawan, W., &amp; Curtarolo, S. (2010). High-throughput
 electronic band structure calculations: Challenges and tools. Computational
@@ -556,7 +558,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_to_primitive_transformation_matrix">
-<span class="sig-name descname"><span class="pre">get_conventional_to_primitive_transformation_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L474-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_to_primitive_transformation_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_conventional_to_primitive_transformation_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L474-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_to_primitive_transformation_matrix" title="Link to this definition"></a></dt>
 <dd><p>Get the transformation matrix to transform a conventional unit cell to a
 primitive cell according to certain standards the standards are defined in
 Setyawan, W., &amp; Curtarolo, S. (2010). High-throughput electronic band structure
@@ -575,7 +577,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_crystal_system">
-<span class="sig-name descname"><span class="pre">get_crystal_system</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">CrystalSystem</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L202-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_crystal_system" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_crystal_system</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">CrystalSystem</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L202-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_crystal_system" title="Link to this definition"></a></dt>
 <dd><p>Get the crystal system for the structure, e.g. (triclinic, orthorhombic,
 cubic, etc.).</p>
 <dl class="field-list simple">
@@ -593,7 +595,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_hall">
-<span class="sig-name descname"><span class="pre">get_hall</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L182-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_hall" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hall</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L182-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_hall" title="Link to this definition"></a></dt>
 <dd><p>Get Hall symbol for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -607,7 +609,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh">
-<span class="sig-name descname"><span class="pre">get_ir_reciprocal_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(10,</span> <span class="pre">10,</span> <span class="pre">10)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L421-L446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ir_reciprocal_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(10,</span> <span class="pre">10,</span> <span class="pre">10)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L421-L446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh" title="Link to this definition"></a></dt>
 <dd><p>k-point mesh of the Brillouin zone generated taken into account symmetry.
 The method returns the irreducible kpoints of the mesh and their weights.</p>
 <dl class="field-list simple">
@@ -631,7 +633,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh_map">
-<span class="sig-name descname"><span class="pre">get_ir_reciprocal_mesh_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(10,</span> <span class="pre">10,</span> <span class="pre">10)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L448-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ir_reciprocal_mesh_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(10,</span> <span class="pre">10,</span> <span class="pre">10)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L448-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh_map" title="Link to this definition"></a></dt>
 <dd><p>Same as ‘get_ir_reciprocal_mesh’ but the full grid together with the mapping
 that maps a reducible to an irreducible kpoint is returned.</p>
 <dl class="field-list simple">
@@ -655,7 +657,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_kpoint_weights">
-<span class="sig-name descname"><span class="pre">get_kpoint_weights</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L945-L989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_kpoint_weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_kpoint_weights</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L945-L989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_kpoint_weights" title="Link to this definition"></a></dt>
 <dd><p>Calculate the weights for a list of kpoints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -674,7 +676,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_lattice_type">
-<span class="sig-name descname"><span class="pre">get_lattice_type</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">LatticeType</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L232-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_lattice_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lattice_type</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">LatticeType</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L232-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_lattice_type" title="Link to this definition"></a></dt>
 <dd><p>Get the lattice for the structure, e.g. (triclinic, orthorhombic, cubic,
 etc.).This is the same as the crystal system with the exception of the
 hexagonal/rhombohedral lattice.</p>
@@ -693,7 +695,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_operations">
-<span class="sig-name descname"><span class="pre">get_point_group_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L315-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_point_group_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L315-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_operations" title="Link to this definition"></a></dt>
 <dd><p>Return symmetry operations as a list of SymmOp objects. By default returns
 fractional coord symm ops. But Cartesian can be returned too.</p>
 <dl class="field-list simple">
@@ -712,7 +714,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_symbol">
-<span class="sig-name descname"><span class="pre">get_point_group_symbol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L190-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_point_group_symbol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L190-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the point group associated with the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -726,7 +728,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_primitive_standard_structure">
-<span class="sig-name descname"><span class="pre">get_primitive_standard_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L519-L601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_primitive_standard_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_primitive_standard_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L519-L601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_primitive_standard_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a structure with a primitive cell according to certain standards. The
 standards are defined in Setyawan, W., &amp; Curtarolo, S. (2010). High-throughput
 electronic band structure calculations: Challenges and tools. Computational
@@ -754,7 +756,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_refined_structure">
-<span class="sig-name descname"><span class="pre">get_refined_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L357-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_refined_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_refined_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L357-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_refined_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the refined structure based on detected symmetry. The refined structure is
 a <em>conventional</em> cell setting with atoms moved to the expected symmetry positions.</p>
 <dl class="field-list simple">
@@ -776,7 +778,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_number">
-<span class="sig-name descname"><span class="pre">get_space_group_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L162-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_space_group_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L162-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_number" title="Link to this definition"></a></dt>
 <dd><p>Get the international spacegroup number (e.g., 62) for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -790,7 +792,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_operations">
-<span class="sig-name descname"><span class="pre">get_space_group_operations</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="pymatgen.symmetry.analyzer.SpacegroupOperations"><span class="pre">SpacegroupOperations</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L170-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_space_group_operations</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="pymatgen.symmetry.analyzer.SpacegroupOperations"><span class="pre">SpacegroupOperations</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L170-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_operations" title="Link to this definition"></a></dt>
 <dd><p>Get the SpacegroupOperations for the Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -801,7 +803,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_symbol">
-<span class="sig-name descname"><span class="pre">get_space_group_symbol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L154-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_space_group_symbol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L154-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the spacegroup symbol (e.g., Pnma) for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -815,7 +817,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure">
-<span class="sig-name descname"><span class="pre">get_symmetrized_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.symmetry.structure.SymmetrizedStructure" title="pymatgen.symmetry.structure.SymmetrizedStructure"><span class="pre">SymmetrizedStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L342-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetrized_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.symmetry.structure.SymmetrizedStructure" title="pymatgen.symmetry.structure.SymmetrizedStructure"><span class="pre">SymmetrizedStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L342-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a symmetrized structure. A symmetrized structure is one where the sites
 have been grouped into symmetrically equivalent groups.</p>
 <dl class="field-list simple">
@@ -827,7 +829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_dataset">
-<span class="sig-name descname"><span class="pre">get_symmetry_dataset</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">SpglibDataset</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L249-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_dataset" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetry_dataset</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">SpglibDataset</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L249-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_dataset" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry dataset as a SpglibDataset.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -856,7 +858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_operations">
-<span class="sig-name descname"><span class="pre">get_symmetry_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L296-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetry_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L296-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_operations" title="Link to this definition"></a></dt>
 <dd><p>Return symmetry operations as a list of SymmOp objects. By default returns
 fractional coord sym_ops. But Cartesian can be returned too.</p>
 <dl class="field-list simple">
@@ -871,7 +873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.is_laue">
-<span class="sig-name descname"><span class="pre">is_laue</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L991-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.is_laue" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_laue</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L991-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.is_laue" title="Link to this definition"></a></dt>
 <dd><p>Check if the point group of the structure has Laue symmetry (centrosymmetry).</p>
 </dd></dl>
 
@@ -879,7 +881,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupOperations">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpacegroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1682-L1739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpacegroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1682-L1739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code></p>
 <p>Represents a space group, which is a collection of symmetry operations.</p>
 <dl class="field-list simple">
@@ -894,7 +896,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent">
-<span class="sig-name descname"><span class="pre">are_symmetrically_equivalent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1705-L1739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_symmetrically_equivalent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1705-L1739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent" title="Link to this definition"></a></dt>
 <dd><p>Given two sets of PeriodicSites, test if they are actually symmetrically
 equivalent under this space group. Useful, for example, if you want to test if
 selecting atoms 1 and 2 out of a set of 4 atoms are symmetrically the same as
@@ -923,7 +925,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SymmetryUndeterminedError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryUndeterminedError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L66-L70"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SymmetryUndeterminedError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryUndeterminedError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L66-L70"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SymmetryUndeterminedError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ValueError</span></code></p>
 <p>An Exception for when symmetry cannot be determined. This might happen
 when, for example, atoms are very close together.</p>
@@ -931,7 +933,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.cluster_sites">
-<span class="sig-name descname"><span class="pre">cluster_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">give_only_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1598-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.cluster_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cluster_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">give_only_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1598-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.cluster_sites" title="Link to this definition"></a></dt>
 <dd><p>Cluster sites based on distance and species type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -958,7 +960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.generate_full_symmops">
-<span class="sig-name descname"><span class="pre">generate_full_symmops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1637-L1679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.generate_full_symmops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_full_symmops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1637-L1679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.generate_full_symmops" title="Link to this definition"></a></dt>
 <dd><p>Recursive algorithm to permute through all possible combinations of the initially
 supplied symmetry operations to arrive at a complete set of operations mapping a
 single atom to all other equivalent atoms in the point group. This assumes that the
@@ -981,7 +983,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.iterative_symmetrize">
-<span class="sig-name descname"><span class="pre">iterative_symmetrize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sym_mol'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eq_sets'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sym_ops'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1556-L1595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.iterative_symmetrize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">iterative_symmetrize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sym_mol'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eq_sets'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sym_ops'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/analyzer.py#L1556-L1595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.iterative_symmetrize" title="Link to this definition"></a></dt>
 <dd><p>Get a symmetrized molecule.</p>
 <p>The equivalent atoms obtained via <cite>PointGroupAnalyzer.get_equivalent_atoms</cite>
 are rotated, mirrored… unto one position.
@@ -1024,7 +1026,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 generate high-symmetry k-paths using different conventions.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HighSymmKpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom_axis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'setyawan_curtarolo'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/bandstructure.py#L27-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HighSymmKpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom_axis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'setyawan_curtarolo'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/bandstructure.py#L27-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.kpath.KPathBase" title="pymatgen.symmetry.kpath.KPathBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">KPathBase</span></code></a></p>
 <p>This class generates path along high symmetry lines in the
 Brillouin zone according to different conventions.
@@ -1069,7 +1071,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath.equiv_labels">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">equiv_labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.equiv_labels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">equiv_labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.equiv_labels" title="Link to this definition"></a></dt>
 <dd><p>The correspondence between the kpoint symbols in the Latimer and
 Munro convention, Setyawan and Curtarolo, and Hinuma
 conventions respectively. Only generated when path_type = ‘all’.</p>
@@ -1077,7 +1079,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath.get_continuous_path">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_continuous_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandstructure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/bandstructure.py#L290-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.get_continuous_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_continuous_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandstructure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/bandstructure.py#L290-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.get_continuous_path" title="Link to this definition"></a></dt>
 <dd><p>Obtain a continuous version of an inputted path using graph theory.
 This routine will attempt to add connections between nodes of
 odd-degree to ensure a Eulerian path can be formed. Initial
@@ -1099,14 +1101,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath.label_index">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.label_index" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.label_index" title="Link to this definition"></a></dt>
 <dd><p>The correspondence between numbers and kpoint symbols for the
 combined kpath generated when path_type = ‘all’. None otherwise.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath.path_lengths">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_lengths</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.path_lengths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_lengths</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.path_lengths" title="Link to this definition"></a></dt>
 <dd><p>List of lengths of the Latimer and Munro, Setyawan and Curtarolo, and Hinuma
 conventions in the combined HighSymmKpath object when path_type = ‘all’ respectively.
 None otherwise.</p>
@@ -1114,7 +1116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath.path_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.path_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.path_type" title="Link to this definition"></a></dt>
 <dd><p>The type of kpath chosen.</p>
 </dd></dl>
 
@@ -1128,12 +1130,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 SpaceGroup data as published in his textbook “Structure of Materials”.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.PointGroup">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L113-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L113-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><code class="xref py py-class docutils literal notranslate"><span class="pre">SymmetryGroup</span></code></a></p>
 <p>A Point Group, with generators and symmetry operations.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.PointGroup.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.symbol" title="Link to this definition"></a></dt>
 <dd><p>Full International or Hermann-Mauguin Symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1144,7 +1146,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.PointGroup.generators">
-<span class="sig-name descname"><span class="pre">generators</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.generators" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generators</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.generators" title="Link to this definition"></a></dt>
 <dd><p>List of generator matrices. Note that 3x3 matrices are used for Point Groups.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1155,7 +1157,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.PointGroup.symmetry_ops">
-<span class="sig-name descname"><span class="pre">symmetry_ops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.symmetry_ops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetry_ops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.symmetry_ops" title="Link to this definition"></a></dt>
 <dd><p>Full set of symmetry operations as matrices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1173,7 +1175,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.PointGroup.from_space_group">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_space_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.symmetry.groups.PointGroup" title="pymatgen.symmetry.groups.PointGroup"><span class="pre">PointGroup</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L179-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.from_space_group" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_space_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.symmetry.groups.PointGroup" title="pymatgen.symmetry.groups.PointGroup"><span class="pre">PointGroup</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L179-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.from_space_group" title="Link to this definition"></a></dt>
 <dd><p>Instantiate one of the 32 crystal classes from a space group symbol in
 Hermann Mauguin notation (int symbol or full symbol).</p>
 <dl class="field-list simple">
@@ -1191,7 +1193,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.PointGroup.get_orbit">
-<span class="sig-name descname"><span class="pre">get_orbit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L160-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.get_orbit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orbit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L160-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.get_orbit" title="Link to this definition"></a></dt>
 <dd><p>Get the orbit for a point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1213,7 +1215,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 List of symmetry operations associated with the group.</p>
 </dd></dl>
@@ -1222,12 +1224,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpaceGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L234-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpaceGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L234-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><code class="xref py py-class docutils literal notranslate"><span class="pre">SymmetryGroup</span></code></a></p>
 <p>A SpaceGroup.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.symbol" title="Link to this definition"></a></dt>
 <dd><p>Full International or Hermann-Mauguin Symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1238,7 +1240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.int_number">
-<span class="sig-name descname"><span class="pre">int_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.int_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">int_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.int_number" title="Link to this definition"></a></dt>
 <dd><p>International number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1249,7 +1251,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.generators">
-<span class="sig-name descname"><span class="pre">generators</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.generators" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generators</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.generators" title="Link to this definition"></a></dt>
 <dd><p>List of generator matrices. Note that 4x4 matrices are used for Space Groups.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1260,7 +1262,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.order">
-<span class="sig-name descname"><span class="pre">order</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.order" title="Link to this definition"></a></dt>
 <dd><p>Order of Space Group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1295,29 +1297,29 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.SG_SYMBOLS">
-<span class="sig-name descname"><span class="pre">SG_SYMBOLS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'A-1',</span> <span class="pre">'A112',</span> <span class="pre">'A112/a',</span> <span class="pre">'A112/m',</span> <span class="pre">'A112/n',</span> <span class="pre">'A11a',</span> <span class="pre">'A11m',</span> <span class="pre">'A11n',</span> <span class="pre">'A12/a1',</span> <span class="pre">'A12/m1',</span> <span class="pre">'A12/n1',</span> <span class="pre">'A121',</span> <span class="pre">'A1a1',</span> <span class="pre">'A1m1',</span> <span class="pre">'A1n1',</span> <span class="pre">'A2122',</span> <span class="pre">'A21am',</span> <span class="pre">'A21ma',</span> <span class="pre">'A222',</span> <span class="pre">'A2aa',</span> <span class="pre">'A2mm',</span> <span class="pre">'Aba2',</span> <span class="pre">'Abaa',</span> <span class="pre">'Abaa:2',</span> <span class="pre">'Abm2',</span> <span class="pre">'Abmm',</span> <span class="pre">'Acaa',</span> <span class="pre">'Acaa:2',</span> <span class="pre">'Acmm',</span> <span class="pre">'Ae2a',</span> <span class="pre">'Ae2m',</span> <span class="pre">'Aea2',</span> <span class="pre">'Aea2(-a,c+1/4,b-1/4)',</span> <span class="pre">'Aea2(a,b+1/4,c-1/4)',</span> <span class="pre">'Aea2(b,-a+1/4,c-1/4)',</span> <span class="pre">'Aea2(b,c+1/4,a-1/4)',</span> <span class="pre">'Aeaa',</span> <span class="pre">'Aeaa:1',</span> <span class="pre">'Aeam',</span> <span class="pre">'Aem2',</span> <span class="pre">'Aem2(-a,c+1/4,b-1/4)',</span> <span class="pre">'Aem2(a,b+1/4,c-1/4)',</span> <span class="pre">'Aem2(b,-a+1/4,c-1/4)',</span> <span class="pre">'Aem2(b,c+1/4,a-1/4)',</span> <span class="pre">'Aema',</span> <span class="pre">'Am2a',</span> <span class="pre">'Am2m',</span> <span class="pre">'Ama2',</span> <span class="pre">'Ama2(-a+1/4,c+1/4,b-1/4)',</span> <span class="pre">'Ama2(-a,c+1/4,b-1/4)',</span> <span class="pre">'Ama2(a+1/4,b+1/4,c-1/4)',</span> <span class="pre">'Ama2(a,b+1/4,c-1/4)',</span> <span class="pre">'Ama2(b+1/4,-a+1/4,c-1/4)',</span> <span class="pre">'Ama2(b+1/4,c+1/4,a-1/4)',</span> <span class="pre">'Ama2(b,-a+1/4,c-1/4)',</span> <span class="pre">'Ama2(b,c+1/4,a-1/4)',</span> <span class="pre">'Amaa',</span> <span class="pre">'Amam',</span> <span class="pre">'Amm2',</span> <span class="pre">'Amm2(-a,c+1/4,b-1/4)',</span> <span class="pre">'Amm2(a,b+1/4,c-1/4)',</span> <span class="pre">'Amm2(b,-a+1/4,c-1/4)',</span> <span class="pre">'Amm2(b,c+1/4,a-1/4)',</span> <span class="pre">'Amma',</span> <span class="pre">'Ammm',</span> <span class="pre">'B-1',</span> <span class="pre">'B112',</span> <span class="pre">'B112/b',</span> <span class="pre">'B112/m',</span> <span class="pre">'B112/n',</span> <span class="pre">'B11b',</span> <span class="pre">'B11m',</span> <span class="pre">'B11n',</span> <span class="pre">'B121/m1',</span> <span class="pre">'B1211',</span> <span class="pre">'B2/b11',</span> <span class="pre">'B2/m11',</span> <span class="pre">'B2/n11',</span> <span class="pre">'B211',</span> <span class="pre">'B2212',</span> <span class="pre">'B222',</span> <span class="pre">'B2eb',</span> <span class="pre">'B2em',</span> <span class="pre">'B2mb',</span> <span class="pre">'B2mm',</span> <span class="pre">'Bb11',</span> <span class="pre">'Bb21m',</span> <span class="pre">'Bb2b',</span> <span class="pre">'Bbab',</span> <span class="pre">'Bbab:2',</span> <span class="pre">'Bbcb',</span> <span class="pre">'Bbcb:2',</span> <span class="pre">'Bbe2',</span> <span class="pre">'Bbeb',</span> <span class="pre">'Bbeb:1',</span> <span class="pre">'Bbem',</span> <span class="pre">'Bbm2',</span> <span class="pre">'Bbmb',</span> <span class="pre">'Bbmm',</span> <span class="pre">'Bm11',</span> <span class="pre">'Bm21b',</span> <span class="pre">'Bm2m',</span> <span class="pre">'Bmam',</span> <span class="pre">'Bmcm',</span> <span class="pre">'Bme2',</span> <span class="pre">'Bmeb',</span> <span class="pre">'Bmm2',</span> <span class="pre">'Bmmb',</span> <span class="pre">'Bmmm',</span> <span class="pre">'Bn11',</span> <span class="pre">'C-1',</span> <span class="pre">'C1',</span> <span class="pre">'C12/c1',</span> <span class="pre">'C12/m1',</span> <span class="pre">'C12/m1(-a-1/4,c+1/4,b)',</span> <span class="pre">'C12/m1(a+2*c,a,b)',</span> <span class="pre">'C12/m1(a+2*c-1/4,a+1/4,b)',</span> <span class="pre">'C12/m1(a+c-1/4,b+1/4,c)',</span> <span class="pre">'C12/m1(a,b,a+2*c)',</span> <span class="pre">'C12/m1(a-1/4,b+1/4,a+2*c)',</span> <span class="pre">'C12/m1(a-1/4,b+1/4,c)',</span> <span class="pre">'C12/m1(b,a+2*c,a)',</span> <span class="pre">'C12/m1(b-1/4,-a+1/4,c)',</span> <span class="pre">'C12/m1(b-1/4,a+2*c+1/4,a)',</span> <span class="pre">'C12/m1(b-1/4,c+1/4,a)',</span> <span class="pre">'C12/m1(b-1/4,c+1/4,a+c)',</span> <span class="pre">'C12/m1(c-1/4,a+1/4,b)',</span> <span class="pre">'C12/m1(c-1/4,a+c+1/4,b)',</span> <span class="pre">'C12/m1(c-1/4,b+1/4,-a)',</span> <span class="pre">'C12/n1',</span> <span class="pre">'C121',</span> <span class="pre">'C121(-a-1/4,c-1/4,b)',</span> <span class="pre">'C121(a+2*c,a,b)',</span> <span class="pre">'C121(a+2*c-1/4,a-1/4,b)',</span> <span class="pre">'C121(a+c-1/4,b-1/4,c)',</span> <span class="pre">'C121(a,b,a+2*c)',</span> <span class="pre">'C121(a-1/4,b-1/4,a+2*c)',</span> <span class="pre">'C121(a-1/4,b-1/4,c)',</span> <span class="pre">'C121(c-1/4,a+c-1/4,b)',</span> <span class="pre">'C121(c-1/4,a-1/4,b)',</span> <span class="pre">'C121(c-1/4,b-1/4,-a)',</span> <span class="pre">'C1c1',</span> <span class="pre">'C1c1(2*a+c,b,c)',</span> <span class="pre">'C1m1',</span> <span class="pre">'C1m1(-a-1/4,c-1/4,b)',</span> <span class="pre">'C1m1(a+2*c,a,b)',</span> <span class="pre">'C1m1(a+2*c-1/4,a-1/4,b)',</span> <span class="pre">'C1m1(a+c-1/4,b-1/4,c)',</span> <span class="pre">'C1m1(a,b,a+2*c)',</span> <span class="pre">'C1m1(a-1/4,b-1/4,a+2*c)',</span> <span class="pre">'C1m1(a-1/4,b-1/4,c)',</span> <span class="pre">'C1m1(b,a+2*c,a)',</span> <span class="pre">'C1m1(b-1/4,-a-1/4,c)',</span> <span class="pre">'C1m1(b-1/4,a+2*c-1/4,a)',</span> <span class="pre">'C1m1(b-1/4,c-1/4,a)',</span> <span class="pre">'C1m1(b-1/4,c-1/4,a+c)',</span> <span class="pre">'C1m1(c-1/4,a+c-1/4,b)',</span> <span class="pre">'C1m1(c-1/4,a-1/4,b)',</span> <span class="pre">'C1m1(c-1/4,b-1/4,-a)',</span> <span class="pre">'C1n1',</span> <span class="pre">'C2/c11',</span> <span class="pre">'C2/m11',</span> <span class="pre">'C2/n11',</span> <span class="pre">'C211',</span> <span class="pre">'C222',</span> <span class="pre">'C2221',</span> <span class="pre">'C222_1',</span> <span class="pre">'C2cm',</span> <span class="pre">'C2eb',</span> <span class="pre">'C2me',</span> <span class="pre">'C2mm',</span> <span class="pre">'Cc11',</span> <span class="pre">'Cc2e',</span> <span class="pre">'Cc2m',</span> <span class="pre">'Ccc2',</span> <span class="pre">'Ccc2(a-1/4,b-1/4,c)',</span> <span class="pre">'Ccc2(b-1/4,c-1/4,a)',</span> <span class="pre">'Ccca',</span> <span class="pre">'Ccca:2',</span> <span class="pre">'Cccb',</span> <span class="pre">'Cccb:2',</span> <span class="pre">'Ccce',</span> <span class="pre">'Ccce:1',</span> <span class="pre">'Cccm',</span> <span class="pre">'Cccm(a,b,c-1/4)',</span> <span class="pre">'Cccm(a-1/4,b-1/4,c)',</span> <span class="pre">'Cccm(b,c,a-1/4)',</span> <span class="pre">'Cccm(b-1/4,c-1/4,a)',</span> <span class="pre">'Cccm(c,a,b-1/4)',</span> <span class="pre">'Cccm(c-1/4,a-1/4,b)',</span> <span class="pre">'Ccm21',</span> <span class="pre">'Ccme',</span> <span class="pre">'Ccmm',</span> <span class="pre">'Cm11',</span> <span class="pre">'Cm2e',</span> <span class="pre">'Cm2m',</span> <span class="pre">'Cmc21',</span> <span class="pre">'Cmc21(-a,c+1/4,b)',</span> <span class="pre">'Cmc21(-a-1/4,c-1/4,b)',</span> <span class="pre">'Cmc21(a,b+1/4,c)',</span> <span class="pre">'Cmc21(a-1/4,b-1/4,c)',</span> <span class="pre">'Cmc21(b,-a+1/4,c)',</span> <span class="pre">'Cmc21(b,c+1/4,a)',</span> <span class="pre">'Cmc21(b-1/4,-a-1/4,c)',</span> <span class="pre">'Cmc21(b-1/4,c-1/4,a)',</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'Cmce',</span> <span class="pre">'Cmce(-a-1/4,c-1/4,b)',</span> <span class="pre">'Cmce(a-1/4,b-1/4,c)',</span> <span class="pre">'Cmce(b-1/4,-a-1/4,c)',</span> <span class="pre">'Cmce(b-1/4,c-1/4,a)',</span> <span class="pre">'Cmce(c-1/4,a-1/4,b)',</span> <span class="pre">'Cmce(c-1/4,b-1/4,-a)',</span> <span class="pre">'Cmcm',</span> <span class="pre">'Cmcm(-a+1/2,c-1/4,b+1/4)',</span> <span class="pre">'Cmcm(-a-1/4,c-1/4,b)',</span> <span class="pre">'Cmcm(a+1/2,b-1/4,c+1/4)',</span> <span class="pre">'Cmcm(a-1/4,b-1/4,c)',</span> <span class="pre">'Cmcm(b+1/2,-a-1/4,c+1/4)',</span> <span class="pre">'Cmcm(b+1/2,c-1/4,a+1/4)',</span> <span class="pre">'Cmcm(b-1/4,-a-1/4,c)',</span> <span class="pre">'Cmcm(b-1/4,c-1/4,a)',</span> <span class="pre">'Cmcm(c+1/2,a-1/4,b+1/4)',</span> <span class="pre">'Cmcm(c+1/2,b-1/4,-a+1/4)',</span> <span class="pre">'Cmcm(c-1/4,a-1/4,b)',</span> <span class="pre">'Cmcm(c-1/4,b-1/4,-a)',</span> <span class="pre">'Cmm2',</span> <span class="pre">'Cmm2(2*c,a,b)',</span> <span class="pre">'Cmm2(a-1/4,b-1/4,c)',</span> <span class="pre">'Cmm2(b-1/4,c-1/4,a)',</span> <span class="pre">'Cmma',</span> <span class="pre">'Cmmb',</span> <span class="pre">'Cmme',</span> <span class="pre">'Cmmm',</span> <span class="pre">'Cmmm(a-1/4,b-1/4,c)',</span> <span class="pre">'Cmmm(b-1/4,c-1/4,a)',</span> <span class="pre">'Cmmm(c-1/4,a-1/4,b)',</span> <span class="pre">'Cn11',</span> <span class="pre">'F-43c',</span> <span class="pre">'F-43m',</span> <span class="pre">'F222',</span> <span class="pre">'F23',</span> <span class="pre">'F2dd',</span> <span class="pre">'F2mm',</span> <span class="pre">'F4132',</span> <span class="pre">'F432',</span> <span class="pre">'F4_132',</span> <span class="pre">'Fd-3',</span> <span class="pre">'Fd-3:1',</span> <span class="pre">'Fd-3:2',</span> <span class="pre">'Fd-3c',</span> <span class="pre">'Fd-3c:1',</span> <span class="pre">'Fd-3c:2',</span> <span class="pre">'Fd-3m',</span> <span class="pre">'Fd-3m:1',</span> <span class="pre">'Fd-3m:2',</span> <span class="pre">'Fd2d',</span> <span class="pre">'Fdd2',</span> <span class="pre">'Fddd',</span> <span class="pre">'Fddd:1',</span> <span class="pre">'Fddd:2',</span> <span class="pre">'Fm-3',</span> <span class="pre">'Fm-3(a-1/4,b-1/4,c-1/4)',</span> <span class="pre">'Fm-3c',</span> <span class="pre">'Fm-3c(a+1/4,b+1/4,c+1/4)',</span> <span class="pre">'Fm-3m',</span> <span class="pre">'Fm-3m(a-1/4,b-1/4,c-1/4)',</span> <span class="pre">'Fm2m',</span> <span class="pre">'Fmm2',</span> <span class="pre">'Fmm2(a+1/4,b+1/4,c+1/2)',</span> <span class="pre">'Fmm2(a+1/4,b,c+1/4)',</span> <span class="pre">'Fmm2(a,b-1/4,c-1/4)',</span> <span class="pre">'Fmm2(b+1/4,c+1/4,a+1/2)',</span> <span class="pre">'Fmm2(b+1/4,c,a+1/4)',</span> <span class="pre">'Fmm2(b,c-1/4,a-1/4)',</span> <span class="pre">'Fmmm',</span> <span class="pre">'Fmmm(a+1/2,b+1/4,c+1/4)',</span> <span class="pre">'Fmmm(a+1/4,b+1/4,c)',</span> <span class="pre">'Fmmm(a-1/4,b+1/2,c+1/4)',</span> <span class="pre">'Fmmm(a-1/4,b-1/4,c-1/4)',</span> <span class="pre">'I-1',</span> <span class="pre">'I-4',</span> <span class="pre">'I-42d',</span> <span class="pre">'I-42m',</span> <span class="pre">'I-43d',</span> <span class="pre">'I-43m',</span> <span class="pre">'I-4c2',</span> <span class="pre">'I-4m2',</span> <span class="pre">'I112',</span> <span class="pre">'I112/a',</span> <span class="pre">'I112/b',</span> <span class="pre">'I112/m',</span> <span class="pre">'I11a',</span> <span class="pre">'I11b',</span> <span class="pre">'I11m',</span> <span class="pre">'I12/a1',</span> <span class="pre">'I12/c1',</span> <span class="pre">'I12/m1',</span> <span class="pre">'I121',</span> <span class="pre">'I1a1',</span> <span class="pre">'I1c1',</span> <span class="pre">'I1m1',</span> <span class="pre">'I2/b11',</span> <span class="pre">'I2/c11',</span> <span class="pre">'I2/m11',</span> <span class="pre">'I211',</span> <span class="pre">'I212121',</span> <span class="pre">'I213',</span> <span class="pre">'I222',</span> <span class="pre">'I23',</span> <span class="pre">'I2_12_12_1',</span> <span class="pre">'I2_13',</span> <span class="pre">'I2cb',</span> <span class="pre">'I2cm',</span> <span class="pre">'I2mb',</span> <span class="pre">'I2mm',</span> <span class="pre">'I4',</span> <span class="pre">'I4/m',</span> <span class="pre">'I4/m(a+1/2,b,c)',</span> <span class="pre">'I4/m(a+1/2,b,c-1/4)',</span> <span class="pre">'I4/m(a+b+1/2,-a+b,c)',</span> <span class="pre">'I4/m(a+b+1/2,-a+b,c-1/4)',</span> <span class="pre">'I4/m(a+b,-a+b,c)',</span> <span class="pre">'I4/m(a-1/4,b-1/4,c+1/4)',</span> <span class="pre">'I4/mcm',</span> <span class="pre">'I4/mcm(a+1/2,b,c)',</span> <span class="pre">'I4/mcm(a+1/2,b,c+1/4)',</span> <span class="pre">'I4/mcm(a+1/4,b-1/4,c+1/4)',</span> <span class="pre">'I4/mcm(a+b+1/2,-a+b,c)',</span> <span class="pre">'I4/mcm(a+b+1/2,-a+b,c+1/4)',</span> <span class="pre">'I4/mcm(a+b,-a+b,c)',</span> <span class="pre">'I4/mcm(a+b,-a+b,c+1/4)',</span> <span class="pre">'I4/mcm(a,b,c+1/4)',</span> <span class="pre">'I4/mcm(a-1/4,b-1/4,c+1/4)',</span> <span class="pre">'I4/mmm',</span> <span class="pre">'I4/mmm(a+1/2,b,c)',</span> <span class="pre">'I4/mmm(a+1/2,b,c-1/4)',</span> <span class="pre">'I4/mmm(a+1/4,b-1/4,c+1/4)',</span> <span class="pre">'I4/mmm(a+b+1/2,-a+b,c)',</span> <span class="pre">'I4/mmm(a+b+1/2,-a+b,c-1/4)',</span> <span class="pre">'I4/mmm(a+b,-a+b,c)',</span> <span class="pre">'I4/mmm(a-1/4,b-1/4,c+1/4)',</span> <span class="pre">'I41',</span> <span class="pre">'I41/a',</span> <span class="pre">'I41/a:1',</span> <span class="pre">'I41/a:2',</span> <span class="pre">'I41/acd',</span> <span class="pre">'I41/acd:1',</span> <span class="pre">'I41/acd:2',</span> <span class="pre">'I41/amd',</span> <span class="pre">'I41/amd:1',</span> <span class="pre">'I41/amd:2',</span> <span class="pre">'I4122',</span> <span class="pre">'I4132',</span> <span class="pre">'I41cd',</span> <span class="pre">'I41md',</span> <span class="pre">'I422',</span> <span class="pre">'I432',</span> <span class="pre">'I4_1',</span> <span class="pre">'I4_1/a',</span> <span class="pre">'I4_1/acd',</span> <span class="pre">'I4_1/amd',</span> <span class="pre">'I4_122',</span> <span class="pre">'I4_132',</span> <span class="pre">'I4_1cd',</span> <span class="pre">'I4_1md',</span> <span class="pre">'I4cm',</span> <span class="pre">'I4mm',</span> <span class="pre">'Ia-3',</span> <span class="pre">'Ia-3d',</span> <span class="pre">'Ib11',</span> <span class="pre">'Iba2',</span> <span class="pre">'Iba2(a-1/4,b-1/4,c+1/4)',</span> <span class="pre">'Iba2(b-1/4,c-1/4,a+1/4)',</span> <span class="pre">'Ibam',</span> <span class="pre">'Ibam(a+1/4,b-1/4,c+1/4)',</span> <span class="pre">'Ibam(a,b,c+1/4)',</span> <span class="pre">'Ibam(b+1/4,c-1/4,a+1/4)',</span> <span class="pre">'Ibam(b,c,a+1/4)',</span> <span class="pre">'Ibam(c+1/4,a-1/4,b+1/4)',</span> <span class="pre">'Ibam(c,a,b+1/4)',</span> <span class="pre">'Ibca',</span> <span class="pre">'Ibm2',</span> <span class="pre">'Ibmm',</span> <span class="pre">'Ic11',</span> <span class="pre">'Ic2a',</span> <span class="pre">'Ic2m',</span> <span class="pre">'Icab',</span> <span class="pre">'Icma',</span> <span class="pre">'Icmm',</span> <span class="pre">'Im-3',</span> <span class="pre">'Im-3(a-1/4,b-1/4,c-1/4)',</span> <span class="pre">'Im-3m',</span> <span class="pre">'Im-3m(a-1/4,b-1/4,c-1/4)',</span> <span class="pre">'Im11',</span> <span class="pre">'Im2a',</span> <span class="pre">'Im2m',</span> <span class="pre">'Ima2',</span> <span class="pre">'Ima2(-a-1/4,c-1/4,b+1/4)',</span> <span class="pre">'Ima2(a-1/4,b-1/4,c+1/4)',</span> <span class="pre">'Ima2(b-1/4,-a-1/4,c+1/4)',</span> <span class="pre">'Ima2(b-1/4,c-1/4,a+1/4)',</span> <span class="pre">'Imam',</span> <span class="pre">'Imcb',</span> <span class="pre">'Imcm',</span> <span class="pre">'Imm2',</span> <span class="pre">'Imm2(a,b-1/4,c)',</span> <span class="pre">'Imm2(a-1/4,b,c+1/4)',</span> <span class="pre">'Imm2(b,c-1/4,a)',</span> <span class="pre">'Imm2(b-1/4,c,a+1/4)',</span> <span class="pre">'Imma',</span> <span class="pre">'Immb',</span> <span class="pre">'Immm',</span> <span class="pre">'Immm(a+1/4,b-1/4,c+1/4)',</span> <span class="pre">'Immm(a,b,c-1/4)',</span> <span class="pre">'Immm(a,b-1/4,c)',</span> <span class="pre">'Immm(a-1/4,b,c)',</span> <span class="pre">'P-1',</span> <span class="pre">'P-1(-a+b+c,a-b+c,a+b-c)',</span> <span class="pre">'P-3',</span> <span class="pre">'P-31c',</span> <span class="pre">'P-31m',</span> <span class="pre">'P-3c1',</span> <span class="pre">'P-3m1',</span> <span class="pre">'P-4',</span> <span class="pre">'P-421c',</span> <span class="pre">'P-421m',</span> <span class="pre">'P-42_1c',</span> <span class="pre">'P-42_1m',</span> <span class="pre">'P-42c',</span> <span class="pre">'P-42m',</span> <span class="pre">'P-43m',</span> <span class="pre">'P-43n',</span> <span class="pre">'P-4b2',</span> <span class="pre">'P-4c2',</span> <span class="pre">'P-4m2',</span> <span class="pre">'P-4n2',</span> <span class="pre">'P-6',</span> <span class="pre">'P-62c',</span> <span class="pre">'P-62m',</span> <span class="pre">'P-6c2',</span> <span class="pre">'P-6m2',</span> <span class="pre">'P1',</span> <span class="pre">'P1(-a+b+c,a-b+c,a+b-c)',</span> <span class="pre">'P1(-a+c,-b,a+c)',</span> <span class="pre">'P1(-a,-b+c,b+c)',</span> <span class="pre">'P1(b+c,a+c,a+b)',</span> <span class="pre">'P112',</span> <span class="pre">'P112/a',</span> <span class="pre">'P112/b',</span> <span class="pre">'P112/m',</span> <span class="pre">'P112/n',</span> <span class="pre">'P1121',</span> <span class="pre">'P1121/a',</span> <span class="pre">'P1121/b',</span> <span class="pre">'P1121/m',</span> <span class="pre">'P1121/n',</span> <span class="pre">'P11a',</span> <span class="pre">'P11b',</span> <span class="pre">'P11m',</span> <span class="pre">'P11n',</span> <span class="pre">'P12/a1',</span> <span class="pre">'P12/c1',</span> <span class="pre">'P12/c1(2*a+c,b,c)',</span> <span class="pre">'P12/c1(a,2*b,c)',</span> <span class="pre">'P12/c1(b,c,2*a+c)',</span> <span class="pre">'P12/c1(c,2*a+c,b)',</span> <span class="pre">'P12/m1',</span> <span class="pre">'P12/m1(2*a+c,b,c)',</span> <span class="pre">'P12/m1(b,c,2*a+c)',</span> <span class="pre">'P12/m1(c,2*a+c,b)',</span> <span class="pre">'P12/n1',</span> <span class="pre">'P121',</span> <span class="pre">'P121(2*a+c,b,c)',</span> <span class="pre">'P121(c,2*a+c,b)',</span> <span class="pre">'P121/a1',</span> <span class="pre">'P121/c1',</span> <span class="pre">'P121/c1(2*a+c,b,c)',</span> <span class="pre">'P121/c1(2*c,2*a+c,b)',</span> <span class="pre">'P121/c1(b,c,2*a+c)',</span> <span class="pre">'P121/c1(c,2*a+c,b)',</span> <span class="pre">'P121/m1',</span> <span class="pre">'P121/m1(b,c,2*a+c)',</span> <span class="pre">'P121/m1(c,2*a+c,b)',</span> <span class="pre">'P121/n1',</span> <span class="pre">'P1211',</span> <span class="pre">'P1211(a-1/4,b,c)',</span> <span class="pre">'P1211(c,2*a+c,b)',</span> <span class="pre">'P12_1/c1',</span> <span class="pre">'P12_1/m1',</span> <span class="pre">'P12_11',</span> <span class="pre">'P1a1',</span> <span class="pre">'P1c1',</span> <span class="pre">'P1c1(2*a+c,b,c)',</span> <span class="pre">'P1c1(b,c,2*a+c)',</span> <span class="pre">'P1c1(c,2*a+c,b)',</span> <span class="pre">'P1m1',</span> <span class="pre">'P1m1(2*a+c,b,c)',</span> <span class="pre">'P1m1(b,c,2*a+c)',</span> <span class="pre">'P1m1(c,2*a+c,b)',</span> <span class="pre">'P1n1',</span> <span class="pre">'P2/b11',</span> <span class="pre">'P2/c11',</span> <span class="pre">'P2/m11',</span> <span class="pre">'P2/n11',</span> <span class="pre">'P21/b11',</span> <span class="pre">'P21/c11',</span> <span class="pre">'P21/m11',</span> <span class="pre">'P21/n11',</span> <span class="pre">'P211',</span> <span class="pre">'P2111',</span> <span class="pre">'P21212',</span> <span class="pre">'P212121',</span> <span class="pre">'P212121(originshiftx,y,z+1/4)',</span> <span class="pre">'P2122',</span> <span class="pre">'P21221',</span> <span class="pre">'P213',</span> <span class="pre">'P21ab',</span> <span class="pre">'P21am',</span> <span class="pre">'P21ca',</span> <span class="pre">'P21cn',</span> <span class="pre">'P21ma',</span> <span class="pre">'P21mn',</span> <span class="pre">'P21nb',</span> <span class="pre">'P21nm',</span> <span class="pre">'P2212',</span> <span class="pre">'P22121',</span> <span class="pre">'P222',</span> <span class="pre">'P2221',</span> <span class="pre">'P222_1',</span> <span class="pre">'P23',</span> <span class="pre">'P2_12_12',</span> <span class="pre">'P2_12_12_1',</span> <span class="pre">'P2_13',</span> <span class="pre">'P2aa',</span> <span class="pre">'P2an',</span> <span class="pre">'P2cb',</span> <span class="pre">'P2cm',</span> <span class="pre">'P2mb',</span> <span class="pre">'P2mm',</span> <span class="pre">'P2na',</span> <span class="pre">'P2nn',</span> <span class="pre">'P3',</span> <span class="pre">'P31',</span> <span class="pre">'P3112',</span> <span class="pre">'P312',</span> <span class="pre">'P3121',</span> <span class="pre">'P31c',</span> <span class="pre">'P31m',</span> <span class="pre">'P32',</span> <span class="pre">'P321',</span> <span class="pre">'P3212',</span> <span class="pre">'P3221',</span> <span class="pre">'P3_1',</span> <span class="pre">'P3_112',</span> <span class="pre">'P3_121',</span> <span class="pre">'P3_2',</span> <span class="pre">'P3_212',</span> <span class="pre">'P3_221',</span> <span class="pre">'P3c1',</span> <span class="pre">'P3m1',</span> <span class="pre">'P4',</span> <span class="pre">'P4/m',</span> <span class="pre">'P4/m(a+b,-a+b+1/2,c)',</span> <span class="pre">'P4/m(a+b,-a+b,c)',</span> <span class="pre">'P4/mbm',</span> <span class="pre">'P4/mcc',</span> <span class="pre">'P4/mcc(a+b,-a+b+1/2,c)',</span> <span class="pre">'P4/mcc(a+b,-a+b,c)',</span> <span class="pre">'P4/mcc(a+b,-a+b,c+1/4)',</span> <span class="pre">'P4/mmm',</span> <span class="pre">'P4/mmm(a+b,-a+b+1/2,c)',</span> <span class="pre">'P4/mmm(a+b,-a+b,c)',</span> <span class="pre">'P4/mnc',</span> <span class="pre">'P4/n',</span> <span class="pre">'P4/n:1',</span> <span class="pre">'P4/n:2',</span> <span class="pre">'P4/nbm',</span> <span class="pre">'P4/nbm:1',</span> <span class="pre">'P4/nbm:2',</span> <span class="pre">'P4/ncc',</span> <span class="pre">'P4/ncc:1',</span> <span class="pre">'P4/ncc:2',</span> <span class="pre">'P4/nmm',</span> <span class="pre">'P4/nmm:1',</span> <span class="pre">'P4/nmm:2',</span> <span class="pre">'P4/nnc',</span> <span class="pre">'P4/nnc:1',</span> <span class="pre">'P4/nnc:2',</span> <span class="pre">'P41',</span> <span class="pre">'P41212',</span> <span class="pre">'P4122',</span> <span class="pre">'P4132',</span> <span class="pre">'P42',</span> <span class="pre">'P42/m',</span> <span class="pre">'P42/m(a+b,-a+b+1/2,c)',</span> <span class="pre">'P42/m(a+b,-a+b,c)',</span> <span class="pre">'P42/m(a+b,-a+b,c-1/4)',</span> <span class="pre">'P42/mbc',</span> <span class="pre">'P42/mcm',</span> <span class="pre">'P42/mcm(a+b,-a+b+1/2,c)',</span> <span class="pre">'P42/mcm(a+b,-a+b,c)',</span> <span class="pre">'P42/mcm(a+b,-a+b,c+1/4)',</span> <span class="pre">'P42/mmc',</span> <span class="pre">'P42/mmc(a+b,-a+b+1/2,c)',</span> <span class="pre">'P42/mmc(a+b,-a+b,c)',</span> <span class="pre">'P42/mmc(a+b,-a+b,c-1/4)',</span> <span class="pre">'P42/mnm',</span> <span class="pre">'P42/n',</span> <span class="pre">'P42/n:1',</span> <span class="pre">'P42/n:2',</span> <span class="pre">'P42/nbc',</span> <span class="pre">'P42/nbc:1',</span> <span class="pre">'P42/nbc:2',</span> <span class="pre">'P42/ncm',</span> <span class="pre">'P42/ncm:1',</span> <span class="pre">'P42/ncm:2',</span> <span class="pre">'P42/nmc',</span> <span class="pre">'P42/nmc:1',</span> <span class="pre">'P42/nmc:2',</span> <span class="pre">'P42/nnm',</span> <span class="pre">'P42/nnm:1',</span> <span class="pre">'P42/nnm:2',</span> <span class="pre">'P4212',</span> <span class="pre">'P422',</span> <span class="pre">'P42212',</span> <span class="pre">'P4222',</span> <span class="pre">'P4232',</span> <span class="pre">'P42_12',</span> <span class="pre">'P42bc',</span> <span class="pre">'P42cm',</span> <span class="pre">'P42mc',</span> <span class="pre">'P42nm',</span> <span class="pre">'P43',</span> <span class="pre">'P432',</span> <span class="pre">'P43212',</span> <span class="pre">'P4322',</span> <span class="pre">'P4332',</span> <span class="pre">'P4_1',</span> <span class="pre">'P4_122',</span> <span class="pre">'P4_12_12',</span> <span class="pre">'P4_132',</span> <span class="pre">'P4_2',</span> <span class="pre">'P4_2/m',</span> <span class="pre">'P4_2/mbc',</span> <span class="pre">'P4_2/mcm',</span> <span class="pre">'P4_2/mmc',</span> <span class="pre">'P4_2/mnm',</span> <span class="pre">'P4_2/n',</span> <span class="pre">'P4_2/nbc',</span> <span class="pre">'P4_2/ncm',</span> <span class="pre">'P4_2/nmc',</span> <span class="pre">'P4_2/nnm',</span> <span class="pre">'P4_222',</span> <span class="pre">'P4_22_12',</span> <span class="pre">'P4_232',</span> <span class="pre">'P4_2bc',</span> <span class="pre">'P4_2cm',</span> <span class="pre">'P4_2mc',</span> <span class="pre">'P4_2nm',</span> <span class="pre">'P4_3',</span> <span class="pre">'P4_322',</span> <span class="pre">'P4_32_12',</span> <span class="pre">'P4_332',</span> <span class="pre">'P4bm',</span> <span class="pre">'P4bm(a,b,2*c)',</span> <span class="pre">'P4cc',</span> <span class="pre">'P4mm',</span> <span class="pre">'P4nc',</span> <span class="pre">'P6',</span> <span class="pre">'P6/m',</span> <span class="pre">'P6/m(2*a,2*b,2*c)',</span> <span class="pre">'P6/m(2*a,2*b,c)',</span> <span class="pre">'P6/mcc',</span> <span class="pre">'P6/mcc(2*a,2*b,c)',</span> <span class="pre">'P6/mmm',</span> <span class="pre">'P6/mmm(2*a,2*b,2*c)',</span> <span class="pre">'P6/mmm(2*a,2*b,c)',</span> <span class="pre">'P61',</span> <span class="pre">'P6122',</span> <span class="pre">'P62',</span> <span class="pre">'P622',</span> <span class="pre">'P6222',</span> <span class="pre">'P63',</span> <span class="pre">'P63/m',</span> <span class="pre">'P63/m(2*a,2*b,c)',</span> <span class="pre">'P63/mcm',</span> <span class="pre">'P63/mcm(2*a,2*b,c)',</span> <span class="pre">'P63/mmc',</span> <span class="pre">'P63/mmc(2*a,2*b,c)',</span> <span class="pre">'P6322',</span> <span class="pre">'P63cm',</span> <span class="pre">'P63mc',</span> <span class="pre">'P64',</span> <span class="pre">'P6422',</span> <span class="pre">'P65',</span> <span class="pre">'P6522',</span> <span class="pre">'P6_1',</span> <span class="pre">'P6_122',</span> <span class="pre">'P6_2',</span> <span class="pre">'P6_222',</span> <span class="pre">'P6_3',</span> <span class="pre">'P6_3/m',</span> <span class="pre">'P6_3/mcm',</span> <span class="pre">'P6_3/mmc',</span> <span class="pre">'P6_322',</span> <span class="pre">'P6_3cm',</span> <span class="pre">'P6_3mc',</span> <span class="pre">'P6_4',</span> <span class="pre">'P6_422',</span> <span class="pre">'P6_5',</span> <span class="pre">'P6_522',</span> <span class="pre">'P6cc',</span> <span class="pre">'P6mm',</span> <span class="pre">'Pa-3',</span> <span class="pre">'Pb11',</span> <span class="pre">'Pb21a',</span> <span class="pre">'Pb21m',</span> <span class="pre">'Pb2b',</span> <span class="pre">'Pb2n',</span> <span class="pre">'Pba2',</span> <span class="pre">'Pbaa',</span> <span class="pre">'Pbab',</span> <span class="pre">'Pbam',</span> <span class="pre">'Pban',</span> <span class="pre">'Pban:1',</span> <span class="pre">'Pban:2',</span> <span class="pre">'Pbc21',</span> <span class="pre">'Pbca',</span> <span class="pre">'Pbcb',</span> <span class="pre">'Pbcm',</span> <span class="pre">'Pbcn',</span> <span class="pre">'Pbm2',</span> <span class="pre">'Pbma',</span> <span class="pre">'Pbmb',</span> <span class="pre">'Pbmm',</span> <span class="pre">'Pbmn',</span> <span class="pre">'Pbn21',</span> <span class="pre">'Pbna',</span> <span class="pre">'Pbnb',</span> <span class="pre">'Pbnm',</span> <span class="pre">'Pbnn',</span> <span class="pre">'Pc11',</span> <span class="pre">'Pc21b',</span> <span class="pre">'Pc21n',</span> <span class="pre">'Pc2a',</span> <span class="pre">'Pc2m',</span> <span class="pre">'Pca21',</span> <span class="pre">'Pca2_1',</span> <span class="pre">'Pcaa',</span> <span class="pre">'Pcab',</span> <span class="pre">'Pcam',</span> <span class="pre">'Pcan',</span> <span class="pre">'Pcc2',</span> <span class="pre">'Pcca',</span> <span class="pre">'Pccb',</span> <span class="pre">'Pccm',</span> <span class="pre">'Pccn',</span> <span class="pre">'Pcm21',</span> <span class="pre">'Pcma',</span> <span class="pre">'Pcmb',</span> <span class="pre">'Pcmm',</span> <span class="pre">'Pcmn',</span> <span class="pre">'Pcn2',</span> <span class="pre">'Pcna',</span> <span class="pre">'Pcna:1',</span> <span class="pre">'Pcna:2',</span> <span class="pre">'Pcnb',</span> <span class="pre">'Pcnm',</span> <span class="pre">'Pcnn',</span> <span class="pre">'Pm-3',</span> <span class="pre">'Pm-3m',</span> <span class="pre">'Pm-3n',</span> <span class="pre">'Pm11',</span> <span class="pre">'Pm21b',</span> <span class="pre">'Pm21n',</span> <span class="pre">'Pm2a',</span> <span class="pre">'Pm2m',</span> <span class="pre">'Pma2',</span> <span class="pre">'Pmaa',</span> <span class="pre">'Pmab',</span> <span class="pre">'Pmam',</span> <span class="pre">'Pman',</span> <span class="pre">'Pmc21',</span> <span class="pre">'Pmc21(2*a,b,c)',</span> <span class="pre">'Pmc2_1',</span> <span class="pre">'Pmca',</span> <span class="pre">'Pmcb',</span> <span class="pre">'Pmcm',</span> <span class="pre">'Pmcn',</span> <span class="pre">'Pmm2',</span> <span class="pre">'Pmma',</span> <span class="pre">'Pmma(2*b+1/4,c,a-1/3)',</span> <span class="pre">'Pmma(2*b,c,a)',</span> <span class="pre">'Pmmb',</span> <span class="pre">'Pmmm',</span> <span class="pre">'Pmmm(2*a,2*b,c)',</span> <span class="pre">'Pmmn',</span> <span class="pre">'Pmmn:1',</span> <span class="pre">'Pmmn:2',</span> <span class="pre">'Pmn21',</span> <span class="pre">'Pmn2_1',</span> <span class="pre">'Pmna',</span> <span class="pre">'Pmnb',</span> <span class="pre">'Pmnm',</span> <span class="pre">'Pmnm:1',</span> <span class="pre">'Pmnm:2',</span> <span class="pre">'Pmnn',</span> <span class="pre">'Pn-3',</span> <span class="pre">'Pn-3:1',</span> <span class="pre">'Pn-3:2',</span> <span class="pre">'Pn-3m',</span> <span class="pre">'Pn-3m:1',</span> <span class="pre">'Pn-3m:2',</span> <span class="pre">'Pn-3n',</span> <span class="pre">'Pn-3n:1',</span> <span class="pre">'Pn-3n:2',</span> <span class="pre">'Pn11',</span> <span class="pre">'Pn21a',</span> <span class="pre">'Pn21m',</span> <span class="pre">'Pn2b',</span> <span class="pre">'Pn2n',</span> <span class="pre">'Pna21',</span> <span class="pre">'Pna2_1',</span> <span class="pre">'Pnaa',</span> <span class="pre">'Pnab',</span> <span class="pre">'Pnam',</span> <span class="pre">'Pnan',</span> <span class="pre">'Pnc2',</span> <span class="pre">'Pnca',</span> <span class="pre">'Pncb',</span> <span class="pre">'Pncb:1',</span> <span class="pre">'Pncb:2',</span> <span class="pre">'Pncm',</span> <span class="pre">'Pncn',</span> <span class="pre">'Pnm21',</span> <span class="pre">'Pnma',</span> <span class="pre">'Pnma(c,a-1/4,b)',</span> <span class="pre">'Pnmb',</span> <span class="pre">'Pnmm',</span> <span class="pre">'Pnmm:1',</span> <span class="pre">'Pnmm:2',</span> <span class="pre">'Pnmn',</span> <span class="pre">'Pnn2',</span> <span class="pre">'Pnna',</span> <span class="pre">'Pnnb',</span> <span class="pre">'Pnnm',</span> <span class="pre">'Pnnn',</span> <span class="pre">'Pnnn:1',</span> <span class="pre">'Pnnn:2',</span> <span class="pre">'R-3',</span> <span class="pre">'R-3:H',</span> <span class="pre">'R-3:R',</span> <span class="pre">'R-3c',</span> <span class="pre">'R-3c:H',</span> <span class="pre">'R-3c:R',</span> <span class="pre">'R-3m',</span> <span class="pre">'R-3m:H',</span> <span class="pre">'R-3m:R',</span> <span class="pre">'R12/c1',</span> <span class="pre">'R3',</span> <span class="pre">'R32',</span> <span class="pre">'R32:H',</span> <span class="pre">'R32:R',</span> <span class="pre">'R3:H',</span> <span class="pre">'R3:R',</span> <span class="pre">'R3c',</span> <span class="pre">'R3c:H',</span> <span class="pre">'R3c:R',</span> <span class="pre">'R3m',</span> <span class="pre">'R3m:H',</span> <span class="pre">'R3m:R'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.SG_SYMBOLS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SG_SYMBOLS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'A-1',</span> <span class="pre">'A112',</span> <span class="pre">'A112/a',</span> <span class="pre">'A112/m',</span> <span class="pre">'A112/n',</span> <span class="pre">'A11a',</span> <span class="pre">'A11m',</span> <span class="pre">'A11n',</span> <span class="pre">'A12/a1',</span> <span class="pre">'A12/m1',</span> <span class="pre">'A12/n1',</span> <span class="pre">'A121',</span> <span class="pre">'A1a1',</span> <span class="pre">'A1m1',</span> <span class="pre">'A1n1',</span> <span class="pre">'A2122',</span> <span class="pre">'A21am',</span> <span class="pre">'A21ma',</span> <span class="pre">'A222',</span> <span class="pre">'A2aa',</span> <span class="pre">'A2mm',</span> <span class="pre">'Aba2',</span> <span class="pre">'Abaa',</span> <span class="pre">'Abaa:2',</span> <span class="pre">'Abm2',</span> <span class="pre">'Abmm',</span> <span class="pre">'Acaa',</span> <span class="pre">'Acaa:2',</span> <span class="pre">'Acmm',</span> <span class="pre">'Ae2a',</span> <span class="pre">'Ae2m',</span> <span class="pre">'Aea2',</span> <span class="pre">'Aea2(-a,c+1/4,b-1/4)',</span> <span class="pre">'Aea2(a,b+1/4,c-1/4)',</span> <span class="pre">'Aea2(b,-a+1/4,c-1/4)',</span> <span class="pre">'Aea2(b,c+1/4,a-1/4)',</span> <span class="pre">'Aeaa',</span> <span class="pre">'Aeaa:1',</span> <span class="pre">'Aeam',</span> <span class="pre">'Aem2',</span> <span class="pre">'Aem2(-a,c+1/4,b-1/4)',</span> <span class="pre">'Aem2(a,b+1/4,c-1/4)',</span> <span class="pre">'Aem2(b,-a+1/4,c-1/4)',</span> <span class="pre">'Aem2(b,c+1/4,a-1/4)',</span> <span class="pre">'Aema',</span> <span class="pre">'Am2a',</span> <span class="pre">'Am2m',</span> <span class="pre">'Ama2',</span> <span class="pre">'Ama2(-a+1/4,c+1/4,b-1/4)',</span> <span class="pre">'Ama2(-a,c+1/4,b-1/4)',</span> <span class="pre">'Ama2(a+1/4,b+1/4,c-1/4)',</span> <span class="pre">'Ama2(a,b+1/4,c-1/4)',</span> <span class="pre">'Ama2(b+1/4,-a+1/4,c-1/4)',</span> <span class="pre">'Ama2(b+1/4,c+1/4,a-1/4)',</span> <span class="pre">'Ama2(b,-a+1/4,c-1/4)',</span> <span class="pre">'Ama2(b,c+1/4,a-1/4)',</span> <span class="pre">'Amaa',</span> <span class="pre">'Amam',</span> <span class="pre">'Amm2',</span> <span class="pre">'Amm2(-a,c+1/4,b-1/4)',</span> <span class="pre">'Amm2(a,b+1/4,c-1/4)',</span> <span class="pre">'Amm2(b,-a+1/4,c-1/4)',</span> <span class="pre">'Amm2(b,c+1/4,a-1/4)',</span> <span class="pre">'Amma',</span> <span class="pre">'Ammm',</span> <span class="pre">'B-1',</span> <span class="pre">'B112',</span> <span class="pre">'B112/b',</span> <span class="pre">'B112/m',</span> <span class="pre">'B112/n',</span> <span class="pre">'B11b',</span> <span class="pre">'B11m',</span> <span class="pre">'B11n',</span> <span class="pre">'B121/m1',</span> <span class="pre">'B1211',</span> <span class="pre">'B2/b11',</span> <span class="pre">'B2/m11',</span> <span class="pre">'B2/n11',</span> <span class="pre">'B211',</span> <span class="pre">'B2212',</span> <span class="pre">'B222',</span> <span class="pre">'B2eb',</span> <span class="pre">'B2em',</span> <span class="pre">'B2mb',</span> <span class="pre">'B2mm',</span> <span class="pre">'Bb11',</span> <span class="pre">'Bb21m',</span> <span class="pre">'Bb2b',</span> <span class="pre">'Bbab',</span> <span class="pre">'Bbab:2',</span> <span class="pre">'Bbcb',</span> <span class="pre">'Bbcb:2',</span> <span class="pre">'Bbe2',</span> <span class="pre">'Bbeb',</span> <span class="pre">'Bbeb:1',</span> <span class="pre">'Bbem',</span> <span class="pre">'Bbm2',</span> <span class="pre">'Bbmb',</span> <span class="pre">'Bbmm',</span> <span class="pre">'Bm11',</span> <span class="pre">'Bm21b',</span> <span class="pre">'Bm2m',</span> <span class="pre">'Bmam',</span> <span class="pre">'Bmcm',</span> <span class="pre">'Bme2',</span> <span class="pre">'Bmeb',</span> <span class="pre">'Bmm2',</span> <span class="pre">'Bmmb',</span> <span class="pre">'Bmmm',</span> <span class="pre">'Bn11',</span> <span class="pre">'C-1',</span> <span class="pre">'C1',</span> <span class="pre">'C12/c1',</span> <span class="pre">'C12/m1',</span> <span class="pre">'C12/m1(-a-1/4,c+1/4,b)',</span> <span class="pre">'C12/m1(a+2*c,a,b)',</span> <span class="pre">'C12/m1(a+2*c-1/4,a+1/4,b)',</span> <span class="pre">'C12/m1(a+c-1/4,b+1/4,c)',</span> <span class="pre">'C12/m1(a,b,a+2*c)',</span> <span class="pre">'C12/m1(a-1/4,b+1/4,a+2*c)',</span> <span class="pre">'C12/m1(a-1/4,b+1/4,c)',</span> <span class="pre">'C12/m1(b,a+2*c,a)',</span> <span class="pre">'C12/m1(b-1/4,-a+1/4,c)',</span> <span class="pre">'C12/m1(b-1/4,a+2*c+1/4,a)',</span> <span class="pre">'C12/m1(b-1/4,c+1/4,a)',</span> <span class="pre">'C12/m1(b-1/4,c+1/4,a+c)',</span> <span class="pre">'C12/m1(c-1/4,a+1/4,b)',</span> <span class="pre">'C12/m1(c-1/4,a+c+1/4,b)',</span> <span class="pre">'C12/m1(c-1/4,b+1/4,-a)',</span> <span class="pre">'C12/n1',</span> <span class="pre">'C121',</span> <span class="pre">'C121(-a-1/4,c-1/4,b)',</span> <span class="pre">'C121(a+2*c,a,b)',</span> <span class="pre">'C121(a+2*c-1/4,a-1/4,b)',</span> <span class="pre">'C121(a+c-1/4,b-1/4,c)',</span> <span class="pre">'C121(a,b,a+2*c)',</span> <span class="pre">'C121(a-1/4,b-1/4,a+2*c)',</span> <span class="pre">'C121(a-1/4,b-1/4,c)',</span> <span class="pre">'C121(c-1/4,a+c-1/4,b)',</span> <span class="pre">'C121(c-1/4,a-1/4,b)',</span> <span class="pre">'C121(c-1/4,b-1/4,-a)',</span> <span class="pre">'C1c1',</span> <span class="pre">'C1c1(2*a+c,b,c)',</span> <span class="pre">'C1m1',</span> <span class="pre">'C1m1(-a-1/4,c-1/4,b)',</span> <span class="pre">'C1m1(a+2*c,a,b)',</span> <span class="pre">'C1m1(a+2*c-1/4,a-1/4,b)',</span> <span class="pre">'C1m1(a+c-1/4,b-1/4,c)',</span> <span class="pre">'C1m1(a,b,a+2*c)',</span> <span class="pre">'C1m1(a-1/4,b-1/4,a+2*c)',</span> <span class="pre">'C1m1(a-1/4,b-1/4,c)',</span> <span class="pre">'C1m1(b,a+2*c,a)',</span> <span class="pre">'C1m1(b-1/4,-a-1/4,c)',</span> <span class="pre">'C1m1(b-1/4,a+2*c-1/4,a)',</span> <span class="pre">'C1m1(b-1/4,c-1/4,a)',</span> <span class="pre">'C1m1(b-1/4,c-1/4,a+c)',</span> <span class="pre">'C1m1(c-1/4,a+c-1/4,b)',</span> <span class="pre">'C1m1(c-1/4,a-1/4,b)',</span> <span class="pre">'C1m1(c-1/4,b-1/4,-a)',</span> <span class="pre">'C1n1',</span> <span class="pre">'C2/c11',</span> <span class="pre">'C2/m11',</span> <span class="pre">'C2/n11',</span> <span class="pre">'C211',</span> <span class="pre">'C222',</span> <span class="pre">'C2221',</span> <span class="pre">'C222_1',</span> <span class="pre">'C2cm',</span> <span class="pre">'C2eb',</span> <span class="pre">'C2me',</span> <span class="pre">'C2mm',</span> <span class="pre">'Cc11',</span> <span class="pre">'Cc2e',</span> <span class="pre">'Cc2m',</span> <span class="pre">'Ccc2',</span> <span class="pre">'Ccc2(a-1/4,b-1/4,c)',</span> <span class="pre">'Ccc2(b-1/4,c-1/4,a)',</span> <span class="pre">'Ccca',</span> <span class="pre">'Ccca:2',</span> <span class="pre">'Cccb',</span> <span class="pre">'Cccb:2',</span> <span class="pre">'Ccce',</span> <span class="pre">'Ccce:1',</span> <span class="pre">'Cccm',</span> <span class="pre">'Cccm(a,b,c-1/4)',</span> <span class="pre">'Cccm(a-1/4,b-1/4,c)',</span> <span class="pre">'Cccm(b,c,a-1/4)',</span> <span class="pre">'Cccm(b-1/4,c-1/4,a)',</span> <span class="pre">'Cccm(c,a,b-1/4)',</span> <span class="pre">'Cccm(c-1/4,a-1/4,b)',</span> <span class="pre">'Ccm21',</span> <span class="pre">'Ccme',</span> <span class="pre">'Ccmm',</span> <span class="pre">'Cm11',</span> <span class="pre">'Cm2e',</span> <span class="pre">'Cm2m',</span> <span class="pre">'Cmc21',</span> <span class="pre">'Cmc21(-a,c+1/4,b)',</span> <span class="pre">'Cmc21(-a-1/4,c-1/4,b)',</span> <span class="pre">'Cmc21(a,b+1/4,c)',</span> <span class="pre">'Cmc21(a-1/4,b-1/4,c)',</span> <span class="pre">'Cmc21(b,-a+1/4,c)',</span> <span class="pre">'Cmc21(b,c+1/4,a)',</span> <span class="pre">'Cmc21(b-1/4,-a-1/4,c)',</span> <span class="pre">'Cmc21(b-1/4,c-1/4,a)',</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'Cmce',</span> <span class="pre">'Cmce(-a-1/4,c-1/4,b)',</span> <span class="pre">'Cmce(a-1/4,b-1/4,c)',</span> <span class="pre">'Cmce(b-1/4,-a-1/4,c)',</span> <span class="pre">'Cmce(b-1/4,c-1/4,a)',</span> <span class="pre">'Cmce(c-1/4,a-1/4,b)',</span> <span class="pre">'Cmce(c-1/4,b-1/4,-a)',</span> <span class="pre">'Cmcm',</span> <span class="pre">'Cmcm(-a+1/2,c-1/4,b+1/4)',</span> <span class="pre">'Cmcm(-a-1/4,c-1/4,b)',</span> <span class="pre">'Cmcm(a+1/2,b-1/4,c+1/4)',</span> <span class="pre">'Cmcm(a-1/4,b-1/4,c)',</span> <span class="pre">'Cmcm(b+1/2,-a-1/4,c+1/4)',</span> <span class="pre">'Cmcm(b+1/2,c-1/4,a+1/4)',</span> <span class="pre">'Cmcm(b-1/4,-a-1/4,c)',</span> <span class="pre">'Cmcm(b-1/4,c-1/4,a)',</span> <span class="pre">'Cmcm(c+1/2,a-1/4,b+1/4)',</span> <span class="pre">'Cmcm(c+1/2,b-1/4,-a+1/4)',</span> <span class="pre">'Cmcm(c-1/4,a-1/4,b)',</span> <span class="pre">'Cmcm(c-1/4,b-1/4,-a)',</span> <span class="pre">'Cmm2',</span> <span class="pre">'Cmm2(2*c,a,b)',</span> <span class="pre">'Cmm2(a-1/4,b-1/4,c)',</span> <span class="pre">'Cmm2(b-1/4,c-1/4,a)',</span> <span class="pre">'Cmma',</span> <span class="pre">'Cmmb',</span> <span class="pre">'Cmme',</span> <span class="pre">'Cmmm',</span> <span class="pre">'Cmmm(a-1/4,b-1/4,c)',</span> <span class="pre">'Cmmm(b-1/4,c-1/4,a)',</span> <span class="pre">'Cmmm(c-1/4,a-1/4,b)',</span> <span class="pre">'Cn11',</span> <span class="pre">'F-43c',</span> <span class="pre">'F-43m',</span> <span class="pre">'F222',</span> <span class="pre">'F23',</span> <span class="pre">'F2dd',</span> <span class="pre">'F2mm',</span> <span class="pre">'F4132',</span> <span class="pre">'F432',</span> <span class="pre">'F4_132',</span> <span class="pre">'Fd-3',</span> <span class="pre">'Fd-3:1',</span> <span class="pre">'Fd-3:2',</span> <span class="pre">'Fd-3c',</span> <span class="pre">'Fd-3c:1',</span> <span class="pre">'Fd-3c:2',</span> <span class="pre">'Fd-3m',</span> <span class="pre">'Fd-3m:1',</span> <span class="pre">'Fd-3m:2',</span> <span class="pre">'Fd2d',</span> <span class="pre">'Fdd2',</span> <span class="pre">'Fddd',</span> <span class="pre">'Fddd:1',</span> <span class="pre">'Fddd:2',</span> <span class="pre">'Fm-3',</span> <span class="pre">'Fm-3(a-1/4,b-1/4,c-1/4)',</span> <span class="pre">'Fm-3c',</span> <span class="pre">'Fm-3c(a+1/4,b+1/4,c+1/4)',</span> <span class="pre">'Fm-3m',</span> <span class="pre">'Fm-3m(a-1/4,b-1/4,c-1/4)',</span> <span class="pre">'Fm2m',</span> <span class="pre">'Fmm2',</span> <span class="pre">'Fmm2(a+1/4,b+1/4,c+1/2)',</span> <span class="pre">'Fmm2(a+1/4,b,c+1/4)',</span> <span class="pre">'Fmm2(a,b-1/4,c-1/4)',</span> <span class="pre">'Fmm2(b+1/4,c+1/4,a+1/2)',</span> <span class="pre">'Fmm2(b+1/4,c,a+1/4)',</span> <span class="pre">'Fmm2(b,c-1/4,a-1/4)',</span> <span class="pre">'Fmmm',</span> <span class="pre">'Fmmm(a+1/2,b+1/4,c+1/4)',</span> <span class="pre">'Fmmm(a+1/4,b+1/4,c)',</span> <span class="pre">'Fmmm(a-1/4,b+1/2,c+1/4)',</span> <span class="pre">'Fmmm(a-1/4,b-1/4,c-1/4)',</span> <span class="pre">'I-1',</span> <span class="pre">'I-4',</span> <span class="pre">'I-42d',</span> <span class="pre">'I-42m',</span> <span class="pre">'I-43d',</span> <span class="pre">'I-43m',</span> <span class="pre">'I-4c2',</span> <span class="pre">'I-4m2',</span> <span class="pre">'I112',</span> <span class="pre">'I112/a',</span> <span class="pre">'I112/b',</span> <span class="pre">'I112/m',</span> <span class="pre">'I11a',</span> <span class="pre">'I11b',</span> <span class="pre">'I11m',</span> <span class="pre">'I12/a1',</span> <span class="pre">'I12/c1',</span> <span class="pre">'I12/m1',</span> <span class="pre">'I121',</span> <span class="pre">'I1a1',</span> <span class="pre">'I1c1',</span> <span class="pre">'I1m1',</span> <span class="pre">'I2/b11',</span> <span class="pre">'I2/c11',</span> <span class="pre">'I2/m11',</span> <span class="pre">'I211',</span> <span class="pre">'I212121',</span> <span class="pre">'I213',</span> <span class="pre">'I222',</span> <span class="pre">'I23',</span> <span class="pre">'I2_12_12_1',</span> <span class="pre">'I2_13',</span> <span class="pre">'I2cb',</span> <span class="pre">'I2cm',</span> <span class="pre">'I2mb',</span> <span class="pre">'I2mm',</span> <span class="pre">'I4',</span> <span class="pre">'I4/m',</span> <span class="pre">'I4/m(a+1/2,b,c)',</span> <span class="pre">'I4/m(a+1/2,b,c-1/4)',</span> <span class="pre">'I4/m(a+b+1/2,-a+b,c)',</span> <span class="pre">'I4/m(a+b+1/2,-a+b,c-1/4)',</span> <span class="pre">'I4/m(a+b,-a+b,c)',</span> <span class="pre">'I4/m(a-1/4,b-1/4,c+1/4)',</span> <span class="pre">'I4/mcm',</span> <span class="pre">'I4/mcm(a+1/2,b,c)',</span> <span class="pre">'I4/mcm(a+1/2,b,c+1/4)',</span> <span class="pre">'I4/mcm(a+1/4,b-1/4,c+1/4)',</span> <span class="pre">'I4/mcm(a+b+1/2,-a+b,c)',</span> <span class="pre">'I4/mcm(a+b+1/2,-a+b,c+1/4)',</span> <span class="pre">'I4/mcm(a+b,-a+b,c)',</span> <span class="pre">'I4/mcm(a+b,-a+b,c+1/4)',</span> <span class="pre">'I4/mcm(a,b,c+1/4)',</span> <span class="pre">'I4/mcm(a-1/4,b-1/4,c+1/4)',</span> <span class="pre">'I4/mmm',</span> <span class="pre">'I4/mmm(a+1/2,b,c)',</span> <span class="pre">'I4/mmm(a+1/2,b,c-1/4)',</span> <span class="pre">'I4/mmm(a+1/4,b-1/4,c+1/4)',</span> <span class="pre">'I4/mmm(a+b+1/2,-a+b,c)',</span> <span class="pre">'I4/mmm(a+b+1/2,-a+b,c-1/4)',</span> <span class="pre">'I4/mmm(a+b,-a+b,c)',</span> <span class="pre">'I4/mmm(a-1/4,b-1/4,c+1/4)',</span> <span class="pre">'I41',</span> <span class="pre">'I41/a',</span> <span class="pre">'I41/a:1',</span> <span class="pre">'I41/a:2',</span> <span class="pre">'I41/acd',</span> <span class="pre">'I41/acd:1',</span> <span class="pre">'I41/acd:2',</span> <span class="pre">'I41/amd',</span> <span class="pre">'I41/amd:1',</span> <span class="pre">'I41/amd:2',</span> <span class="pre">'I4122',</span> <span class="pre">'I4132',</span> <span class="pre">'I41cd',</span> <span class="pre">'I41md',</span> <span class="pre">'I422',</span> <span class="pre">'I432',</span> <span class="pre">'I4_1',</span> <span class="pre">'I4_1/a',</span> <span class="pre">'I4_1/acd',</span> <span class="pre">'I4_1/amd',</span> <span class="pre">'I4_122',</span> <span class="pre">'I4_132',</span> <span class="pre">'I4_1cd',</span> <span class="pre">'I4_1md',</span> <span class="pre">'I4cm',</span> <span class="pre">'I4mm',</span> <span class="pre">'Ia-3',</span> <span class="pre">'Ia-3d',</span> <span class="pre">'Ib11',</span> <span class="pre">'Iba2',</span> <span class="pre">'Iba2(a-1/4,b-1/4,c+1/4)',</span> <span class="pre">'Iba2(b-1/4,c-1/4,a+1/4)',</span> <span class="pre">'Ibam',</span> <span class="pre">'Ibam(a+1/4,b-1/4,c+1/4)',</span> <span class="pre">'Ibam(a,b,c+1/4)',</span> <span class="pre">'Ibam(b+1/4,c-1/4,a+1/4)',</span> <span class="pre">'Ibam(b,c,a+1/4)',</span> <span class="pre">'Ibam(c+1/4,a-1/4,b+1/4)',</span> <span class="pre">'Ibam(c,a,b+1/4)',</span> <span class="pre">'Ibca',</span> <span class="pre">'Ibm2',</span> <span class="pre">'Ibmm',</span> <span class="pre">'Ic11',</span> <span class="pre">'Ic2a',</span> <span class="pre">'Ic2m',</span> <span class="pre">'Icab',</span> <span class="pre">'Icma',</span> <span class="pre">'Icmm',</span> <span class="pre">'Im-3',</span> <span class="pre">'Im-3(a-1/4,b-1/4,c-1/4)',</span> <span class="pre">'Im-3m',</span> <span class="pre">'Im-3m(a-1/4,b-1/4,c-1/4)',</span> <span class="pre">'Im11',</span> <span class="pre">'Im2a',</span> <span class="pre">'Im2m',</span> <span class="pre">'Ima2',</span> <span class="pre">'Ima2(-a-1/4,c-1/4,b+1/4)',</span> <span class="pre">'Ima2(a-1/4,b-1/4,c+1/4)',</span> <span class="pre">'Ima2(b-1/4,-a-1/4,c+1/4)',</span> <span class="pre">'Ima2(b-1/4,c-1/4,a+1/4)',</span> <span class="pre">'Imam',</span> <span class="pre">'Imcb',</span> <span class="pre">'Imcm',</span> <span class="pre">'Imm2',</span> <span class="pre">'Imm2(a,b-1/4,c)',</span> <span class="pre">'Imm2(a-1/4,b,c+1/4)',</span> <span class="pre">'Imm2(b,c-1/4,a)',</span> <span class="pre">'Imm2(b-1/4,c,a+1/4)',</span> <span class="pre">'Imma',</span> <span class="pre">'Immb',</span> <span class="pre">'Immm',</span> <span class="pre">'Immm(a+1/4,b-1/4,c+1/4)',</span> <span class="pre">'Immm(a,b,c-1/4)',</span> <span class="pre">'Immm(a,b-1/4,c)',</span> <span class="pre">'Immm(a-1/4,b,c)',</span> <span class="pre">'P-1',</span> <span class="pre">'P-1(-a+b+c,a-b+c,a+b-c)',</span> <span class="pre">'P-3',</span> <span class="pre">'P-31c',</span> <span class="pre">'P-31m',</span> <span class="pre">'P-3c1',</span> <span class="pre">'P-3m1',</span> <span class="pre">'P-4',</span> <span class="pre">'P-421c',</span> <span class="pre">'P-421m',</span> <span class="pre">'P-42_1c',</span> <span class="pre">'P-42_1m',</span> <span class="pre">'P-42c',</span> <span class="pre">'P-42m',</span> <span class="pre">'P-43m',</span> <span class="pre">'P-43n',</span> <span class="pre">'P-4b2',</span> <span class="pre">'P-4c2',</span> <span class="pre">'P-4m2',</span> <span class="pre">'P-4n2',</span> <span class="pre">'P-6',</span> <span class="pre">'P-62c',</span> <span class="pre">'P-62m',</span> <span class="pre">'P-6c2',</span> <span class="pre">'P-6m2',</span> <span class="pre">'P1',</span> <span class="pre">'P1(-a+b+c,a-b+c,a+b-c)',</span> <span class="pre">'P1(-a+c,-b,a+c)',</span> <span class="pre">'P1(-a,-b+c,b+c)',</span> <span class="pre">'P1(b+c,a+c,a+b)',</span> <span class="pre">'P112',</span> <span class="pre">'P112/a',</span> <span class="pre">'P112/b',</span> <span class="pre">'P112/m',</span> <span class="pre">'P112/n',</span> <span class="pre">'P1121',</span> <span class="pre">'P1121/a',</span> <span class="pre">'P1121/b',</span> <span class="pre">'P1121/m',</span> <span class="pre">'P1121/n',</span> <span class="pre">'P11a',</span> <span class="pre">'P11b',</span> <span class="pre">'P11m',</span> <span class="pre">'P11n',</span> <span class="pre">'P12/a1',</span> <span class="pre">'P12/c1',</span> <span class="pre">'P12/c1(2*a+c,b,c)',</span> <span class="pre">'P12/c1(a,2*b,c)',</span> <span class="pre">'P12/c1(b,c,2*a+c)',</span> <span class="pre">'P12/c1(c,2*a+c,b)',</span> <span class="pre">'P12/m1',</span> <span class="pre">'P12/m1(2*a+c,b,c)',</span> <span class="pre">'P12/m1(b,c,2*a+c)',</span> <span class="pre">'P12/m1(c,2*a+c,b)',</span> <span class="pre">'P12/n1',</span> <span class="pre">'P121',</span> <span class="pre">'P121(2*a+c,b,c)',</span> <span class="pre">'P121(c,2*a+c,b)',</span> <span class="pre">'P121/a1',</span> <span class="pre">'P121/c1',</span> <span class="pre">'P121/c1(2*a+c,b,c)',</span> <span class="pre">'P121/c1(2*c,2*a+c,b)',</span> <span class="pre">'P121/c1(b,c,2*a+c)',</span> <span class="pre">'P121/c1(c,2*a+c,b)',</span> <span class="pre">'P121/m1',</span> <span class="pre">'P121/m1(b,c,2*a+c)',</span> <span class="pre">'P121/m1(c,2*a+c,b)',</span> <span class="pre">'P121/n1',</span> <span class="pre">'P1211',</span> <span class="pre">'P1211(a-1/4,b,c)',</span> <span class="pre">'P1211(c,2*a+c,b)',</span> <span class="pre">'P12_1/c1',</span> <span class="pre">'P12_1/m1',</span> <span class="pre">'P12_11',</span> <span class="pre">'P1a1',</span> <span class="pre">'P1c1',</span> <span class="pre">'P1c1(2*a+c,b,c)',</span> <span class="pre">'P1c1(b,c,2*a+c)',</span> <span class="pre">'P1c1(c,2*a+c,b)',</span> <span class="pre">'P1m1',</span> <span class="pre">'P1m1(2*a+c,b,c)',</span> <span class="pre">'P1m1(b,c,2*a+c)',</span> <span class="pre">'P1m1(c,2*a+c,b)',</span> <span class="pre">'P1n1',</span> <span class="pre">'P2/b11',</span> <span class="pre">'P2/c11',</span> <span class="pre">'P2/m11',</span> <span class="pre">'P2/n11',</span> <span class="pre">'P21/b11',</span> <span class="pre">'P21/c11',</span> <span class="pre">'P21/m11',</span> <span class="pre">'P21/n11',</span> <span class="pre">'P211',</span> <span class="pre">'P2111',</span> <span class="pre">'P21212',</span> <span class="pre">'P212121',</span> <span class="pre">'P212121(originshiftx,y,z+1/4)',</span> <span class="pre">'P2122',</span> <span class="pre">'P21221',</span> <span class="pre">'P213',</span> <span class="pre">'P21ab',</span> <span class="pre">'P21am',</span> <span class="pre">'P21ca',</span> <span class="pre">'P21cn',</span> <span class="pre">'P21ma',</span> <span class="pre">'P21mn',</span> <span class="pre">'P21nb',</span> <span class="pre">'P21nm',</span> <span class="pre">'P2212',</span> <span class="pre">'P22121',</span> <span class="pre">'P222',</span> <span class="pre">'P2221',</span> <span class="pre">'P222_1',</span> <span class="pre">'P23',</span> <span class="pre">'P2_12_12',</span> <span class="pre">'P2_12_12_1',</span> <span class="pre">'P2_13',</span> <span class="pre">'P2aa',</span> <span class="pre">'P2an',</span> <span class="pre">'P2cb',</span> <span class="pre">'P2cm',</span> <span class="pre">'P2mb',</span> <span class="pre">'P2mm',</span> <span class="pre">'P2na',</span> <span class="pre">'P2nn',</span> <span class="pre">'P3',</span> <span class="pre">'P31',</span> <span class="pre">'P3112',</span> <span class="pre">'P312',</span> <span class="pre">'P3121',</span> <span class="pre">'P31c',</span> <span class="pre">'P31m',</span> <span class="pre">'P32',</span> <span class="pre">'P321',</span> <span class="pre">'P3212',</span> <span class="pre">'P3221',</span> <span class="pre">'P3_1',</span> <span class="pre">'P3_112',</span> <span class="pre">'P3_121',</span> <span class="pre">'P3_2',</span> <span class="pre">'P3_212',</span> <span class="pre">'P3_221',</span> <span class="pre">'P3c1',</span> <span class="pre">'P3m1',</span> <span class="pre">'P4',</span> <span class="pre">'P4/m',</span> <span class="pre">'P4/m(a+b,-a+b+1/2,c)',</span> <span class="pre">'P4/m(a+b,-a+b,c)',</span> <span class="pre">'P4/mbm',</span> <span class="pre">'P4/mcc',</span> <span class="pre">'P4/mcc(a+b,-a+b+1/2,c)',</span> <span class="pre">'P4/mcc(a+b,-a+b,c)',</span> <span class="pre">'P4/mcc(a+b,-a+b,c+1/4)',</span> <span class="pre">'P4/mmm',</span> <span class="pre">'P4/mmm(a+b,-a+b+1/2,c)',</span> <span class="pre">'P4/mmm(a+b,-a+b,c)',</span> <span class="pre">'P4/mnc',</span> <span class="pre">'P4/n',</span> <span class="pre">'P4/n:1',</span> <span class="pre">'P4/n:2',</span> <span class="pre">'P4/nbm',</span> <span class="pre">'P4/nbm:1',</span> <span class="pre">'P4/nbm:2',</span> <span class="pre">'P4/ncc',</span> <span class="pre">'P4/ncc:1',</span> <span class="pre">'P4/ncc:2',</span> <span class="pre">'P4/nmm',</span> <span class="pre">'P4/nmm:1',</span> <span class="pre">'P4/nmm:2',</span> <span class="pre">'P4/nnc',</span> <span class="pre">'P4/nnc:1',</span> <span class="pre">'P4/nnc:2',</span> <span class="pre">'P41',</span> <span class="pre">'P41212',</span> <span class="pre">'P4122',</span> <span class="pre">'P4132',</span> <span class="pre">'P42',</span> <span class="pre">'P42/m',</span> <span class="pre">'P42/m(a+b,-a+b+1/2,c)',</span> <span class="pre">'P42/m(a+b,-a+b,c)',</span> <span class="pre">'P42/m(a+b,-a+b,c-1/4)',</span> <span class="pre">'P42/mbc',</span> <span class="pre">'P42/mcm',</span> <span class="pre">'P42/mcm(a+b,-a+b+1/2,c)',</span> <span class="pre">'P42/mcm(a+b,-a+b,c)',</span> <span class="pre">'P42/mcm(a+b,-a+b,c+1/4)',</span> <span class="pre">'P42/mmc',</span> <span class="pre">'P42/mmc(a+b,-a+b+1/2,c)',</span> <span class="pre">'P42/mmc(a+b,-a+b,c)',</span> <span class="pre">'P42/mmc(a+b,-a+b,c-1/4)',</span> <span class="pre">'P42/mnm',</span> <span class="pre">'P42/n',</span> <span class="pre">'P42/n:1',</span> <span class="pre">'P42/n:2',</span> <span class="pre">'P42/nbc',</span> <span class="pre">'P42/nbc:1',</span> <span class="pre">'P42/nbc:2',</span> <span class="pre">'P42/ncm',</span> <span class="pre">'P42/ncm:1',</span> <span class="pre">'P42/ncm:2',</span> <span class="pre">'P42/nmc',</span> <span class="pre">'P42/nmc:1',</span> <span class="pre">'P42/nmc:2',</span> <span class="pre">'P42/nnm',</span> <span class="pre">'P42/nnm:1',</span> <span class="pre">'P42/nnm:2',</span> <span class="pre">'P4212',</span> <span class="pre">'P422',</span> <span class="pre">'P42212',</span> <span class="pre">'P4222',</span> <span class="pre">'P4232',</span> <span class="pre">'P42_12',</span> <span class="pre">'P42bc',</span> <span class="pre">'P42cm',</span> <span class="pre">'P42mc',</span> <span class="pre">'P42nm',</span> <span class="pre">'P43',</span> <span class="pre">'P432',</span> <span class="pre">'P43212',</span> <span class="pre">'P4322',</span> <span class="pre">'P4332',</span> <span class="pre">'P4_1',</span> <span class="pre">'P4_122',</span> <span class="pre">'P4_12_12',</span> <span class="pre">'P4_132',</span> <span class="pre">'P4_2',</span> <span class="pre">'P4_2/m',</span> <span class="pre">'P4_2/mbc',</span> <span class="pre">'P4_2/mcm',</span> <span class="pre">'P4_2/mmc',</span> <span class="pre">'P4_2/mnm',</span> <span class="pre">'P4_2/n',</span> <span class="pre">'P4_2/nbc',</span> <span class="pre">'P4_2/ncm',</span> <span class="pre">'P4_2/nmc',</span> <span class="pre">'P4_2/nnm',</span> <span class="pre">'P4_222',</span> <span class="pre">'P4_22_12',</span> <span class="pre">'P4_232',</span> <span class="pre">'P4_2bc',</span> <span class="pre">'P4_2cm',</span> <span class="pre">'P4_2mc',</span> <span class="pre">'P4_2nm',</span> <span class="pre">'P4_3',</span> <span class="pre">'P4_322',</span> <span class="pre">'P4_32_12',</span> <span class="pre">'P4_332',</span> <span class="pre">'P4bm',</span> <span class="pre">'P4bm(a,b,2*c)',</span> <span class="pre">'P4cc',</span> <span class="pre">'P4mm',</span> <span class="pre">'P4nc',</span> <span class="pre">'P6',</span> <span class="pre">'P6/m',</span> <span class="pre">'P6/m(2*a,2*b,2*c)',</span> <span class="pre">'P6/m(2*a,2*b,c)',</span> <span class="pre">'P6/mcc',</span> <span class="pre">'P6/mcc(2*a,2*b,c)',</span> <span class="pre">'P6/mmm',</span> <span class="pre">'P6/mmm(2*a,2*b,2*c)',</span> <span class="pre">'P6/mmm(2*a,2*b,c)',</span> <span class="pre">'P61',</span> <span class="pre">'P6122',</span> <span class="pre">'P62',</span> <span class="pre">'P622',</span> <span class="pre">'P6222',</span> <span class="pre">'P63',</span> <span class="pre">'P63/m',</span> <span class="pre">'P63/m(2*a,2*b,c)',</span> <span class="pre">'P63/mcm',</span> <span class="pre">'P63/mcm(2*a,2*b,c)',</span> <span class="pre">'P63/mmc',</span> <span class="pre">'P63/mmc(2*a,2*b,c)',</span> <span class="pre">'P6322',</span> <span class="pre">'P63cm',</span> <span class="pre">'P63mc',</span> <span class="pre">'P64',</span> <span class="pre">'P6422',</span> <span class="pre">'P65',</span> <span class="pre">'P6522',</span> <span class="pre">'P6_1',</span> <span class="pre">'P6_122',</span> <span class="pre">'P6_2',</span> <span class="pre">'P6_222',</span> <span class="pre">'P6_3',</span> <span class="pre">'P6_3/m',</span> <span class="pre">'P6_3/mcm',</span> <span class="pre">'P6_3/mmc',</span> <span class="pre">'P6_322',</span> <span class="pre">'P6_3cm',</span> <span class="pre">'P6_3mc',</span> <span class="pre">'P6_4',</span> <span class="pre">'P6_422',</span> <span class="pre">'P6_5',</span> <span class="pre">'P6_522',</span> <span class="pre">'P6cc',</span> <span class="pre">'P6mm',</span> <span class="pre">'Pa-3',</span> <span class="pre">'Pb11',</span> <span class="pre">'Pb21a',</span> <span class="pre">'Pb21m',</span> <span class="pre">'Pb2b',</span> <span class="pre">'Pb2n',</span> <span class="pre">'Pba2',</span> <span class="pre">'Pbaa',</span> <span class="pre">'Pbab',</span> <span class="pre">'Pbam',</span> <span class="pre">'Pban',</span> <span class="pre">'Pban:1',</span> <span class="pre">'Pban:2',</span> <span class="pre">'Pbc21',</span> <span class="pre">'Pbca',</span> <span class="pre">'Pbcb',</span> <span class="pre">'Pbcm',</span> <span class="pre">'Pbcn',</span> <span class="pre">'Pbm2',</span> <span class="pre">'Pbma',</span> <span class="pre">'Pbmb',</span> <span class="pre">'Pbmm',</span> <span class="pre">'Pbmn',</span> <span class="pre">'Pbn21',</span> <span class="pre">'Pbna',</span> <span class="pre">'Pbnb',</span> <span class="pre">'Pbnm',</span> <span class="pre">'Pbnn',</span> <span class="pre">'Pc11',</span> <span class="pre">'Pc21b',</span> <span class="pre">'Pc21n',</span> <span class="pre">'Pc2a',</span> <span class="pre">'Pc2m',</span> <span class="pre">'Pca21',</span> <span class="pre">'Pca2_1',</span> <span class="pre">'Pcaa',</span> <span class="pre">'Pcab',</span> <span class="pre">'Pcam',</span> <span class="pre">'Pcan',</span> <span class="pre">'Pcc2',</span> <span class="pre">'Pcca',</span> <span class="pre">'Pccb',</span> <span class="pre">'Pccm',</span> <span class="pre">'Pccn',</span> <span class="pre">'Pcm21',</span> <span class="pre">'Pcma',</span> <span class="pre">'Pcmb',</span> <span class="pre">'Pcmm',</span> <span class="pre">'Pcmn',</span> <span class="pre">'Pcn2',</span> <span class="pre">'Pcna',</span> <span class="pre">'Pcna:1',</span> <span class="pre">'Pcna:2',</span> <span class="pre">'Pcnb',</span> <span class="pre">'Pcnm',</span> <span class="pre">'Pcnn',</span> <span class="pre">'Pm-3',</span> <span class="pre">'Pm-3m',</span> <span class="pre">'Pm-3n',</span> <span class="pre">'Pm11',</span> <span class="pre">'Pm21b',</span> <span class="pre">'Pm21n',</span> <span class="pre">'Pm2a',</span> <span class="pre">'Pm2m',</span> <span class="pre">'Pma2',</span> <span class="pre">'Pmaa',</span> <span class="pre">'Pmab',</span> <span class="pre">'Pmam',</span> <span class="pre">'Pman',</span> <span class="pre">'Pmc21',</span> <span class="pre">'Pmc21(2*a,b,c)',</span> <span class="pre">'Pmc2_1',</span> <span class="pre">'Pmca',</span> <span class="pre">'Pmcb',</span> <span class="pre">'Pmcm',</span> <span class="pre">'Pmcn',</span> <span class="pre">'Pmm2',</span> <span class="pre">'Pmma',</span> <span class="pre">'Pmma(2*b+1/4,c,a-1/3)',</span> <span class="pre">'Pmma(2*b,c,a)',</span> <span class="pre">'Pmmb',</span> <span class="pre">'Pmmm',</span> <span class="pre">'Pmmm(2*a,2*b,c)',</span> <span class="pre">'Pmmn',</span> <span class="pre">'Pmmn:1',</span> <span class="pre">'Pmmn:2',</span> <span class="pre">'Pmn21',</span> <span class="pre">'Pmn2_1',</span> <span class="pre">'Pmna',</span> <span class="pre">'Pmnb',</span> <span class="pre">'Pmnm',</span> <span class="pre">'Pmnm:1',</span> <span class="pre">'Pmnm:2',</span> <span class="pre">'Pmnn',</span> <span class="pre">'Pn-3',</span> <span class="pre">'Pn-3:1',</span> <span class="pre">'Pn-3:2',</span> <span class="pre">'Pn-3m',</span> <span class="pre">'Pn-3m:1',</span> <span class="pre">'Pn-3m:2',</span> <span class="pre">'Pn-3n',</span> <span class="pre">'Pn-3n:1',</span> <span class="pre">'Pn-3n:2',</span> <span class="pre">'Pn11',</span> <span class="pre">'Pn21a',</span> <span class="pre">'Pn21m',</span> <span class="pre">'Pn2b',</span> <span class="pre">'Pn2n',</span> <span class="pre">'Pna21',</span> <span class="pre">'Pna2_1',</span> <span class="pre">'Pnaa',</span> <span class="pre">'Pnab',</span> <span class="pre">'Pnam',</span> <span class="pre">'Pnan',</span> <span class="pre">'Pnc2',</span> <span class="pre">'Pnca',</span> <span class="pre">'Pncb',</span> <span class="pre">'Pncb:1',</span> <span class="pre">'Pncb:2',</span> <span class="pre">'Pncm',</span> <span class="pre">'Pncn',</span> <span class="pre">'Pnm21',</span> <span class="pre">'Pnma',</span> <span class="pre">'Pnma(c,a-1/4,b)',</span> <span class="pre">'Pnmb',</span> <span class="pre">'Pnmm',</span> <span class="pre">'Pnmm:1',</span> <span class="pre">'Pnmm:2',</span> <span class="pre">'Pnmn',</span> <span class="pre">'Pnn2',</span> <span class="pre">'Pnna',</span> <span class="pre">'Pnnb',</span> <span class="pre">'Pnnm',</span> <span class="pre">'Pnnn',</span> <span class="pre">'Pnnn:1',</span> <span class="pre">'Pnnn:2',</span> <span class="pre">'R-3',</span> <span class="pre">'R-3:H',</span> <span class="pre">'R-3:R',</span> <span class="pre">'R-3c',</span> <span class="pre">'R-3c:H',</span> <span class="pre">'R-3c:R',</span> <span class="pre">'R-3m',</span> <span class="pre">'R-3m:H',</span> <span class="pre">'R-3m:R',</span> <span class="pre">'R12/c1',</span> <span class="pre">'R3',</span> <span class="pre">'R32',</span> <span class="pre">'R32:H',</span> <span class="pre">'R32:R',</span> <span class="pre">'R3:H',</span> <span class="pre">'R3:R',</span> <span class="pre">'R3c',</span> <span class="pre">'R3c:H',</span> <span class="pre">'R3c:R',</span> <span class="pre">'R3m',</span> <span class="pre">'R3m:H',</span> <span class="pre">'R3m:R'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.SG_SYMBOLS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.SYMM_OPS">
-<span class="sig-name descname"><span class="pre">SYMM_OPS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">[{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">1',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z'],</span> <span class="pre">'number':</span> <span class="pre">1,</span> <span class="pre">'point_group':</span> <span class="pre">'1',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C1^1',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P1'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">1',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P-1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P-1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,-z'],</span> <span class="pre">'number':</span> <span class="pre">2,</span> <span class="pre">'point_group':</span> <span class="pre">'-1',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Ci^1',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P-1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P-1'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">2y',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P121',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P121',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,-z'],</span> <span class="pre">'number':</span> <span class="pre">3,</span> <span class="pre">'point_group':</span> <span class="pre">'2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2^1',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P121'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">2',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P112',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P112',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">3,</span> <span class="pre">'point_group':</span> <span class="pre">'2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2^1',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P112'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">2x',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P211',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P211',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,-y,-z'],</span> <span class="pre">'number':</span> <span class="pre">3,</span> <span class="pre">'point_group':</span> <span class="pre">'2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2^1',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,-y,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P211'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">2yb',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P1211',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P12_11',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">4,</span> <span class="pre">'point_group':</span> <span class="pre">'2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2^2',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2_1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y+1/2,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P1211'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">2c',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P1121',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P112_1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">4,</span> <span class="pre">'point_group':</span> <span class="pre">'2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2^2',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2_1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,z+1/2'],</span> <span 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<span class="pre">'hermann_mauguin':</span> <span class="pre">'I1a1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'I1a1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">9,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^4',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ia',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,-y,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'I1a1'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">-2ya',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'A1a1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'A1a1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">9,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^4',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Aa',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,-y,z',</span> <span class="pre">'x,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'A1a1'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">C</span> <span class="pre">-2yac',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'C1n1',</span> <span 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<span class="pre">'schoenflies':</span> <span class="pre">'C2v^20',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Imm2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y+1/2,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,-y+1/2,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x+1/2,-y,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Imm2(a,b-1/4,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(y-1/4,-x+1/4,z+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span 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class="pre">2c</span> <span class="pre">-2</span> <span class="pre">(y-1/4,-x,z)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmc21',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">36,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^12',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,-y,z+1/2',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmc21(b,-a+1/4,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">I</span> <span class="pre">2</span> <span class="pre">-2</span> <span class="pre">(x+1/4,y,z-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Imm2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Imm2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">44,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^20',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Imm2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,-y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Imm2(a-1/4,b,c+1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">C</span> <span class="pre">2c</span> <span class="pre">-2</span> <span class="pre">(y-1/4,z,x)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmc21',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">36,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^12',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y+1/2,z',</span> <span class="pre">'x+1/2,y,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y,-z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmc21(b,c+1/4,a)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(y-1/4,z+1/4,x-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">40,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ama2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y,-z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Ama2(b+1/4,c+1/4,a-1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">I</span> <span class="pre">2</span> <span class="pre">-2</span> <span class="pre">(y+1/4,z,x)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Imm2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Imm2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">44,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^20',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Imm2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y,-z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Imm2(b,c-1/4,a)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(-x+1/4,z+1/4,y-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">40,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ama2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y,-z+1/2',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x+1/2,y,-z+1/2',</span> <span class="pre">'x,y+1/2,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Ama2(-a+1/4,c+1/4,b-1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">C</span> <span class="pre">2c</span> <span class="pre">-2</span> <span class="pre">(-x,z,y-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmc21',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">36,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^12',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmc21(-a,c+1/4,b)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">I</span> <span class="pre">2</span> <span class="pre">-2</span> <span class="pre">(y,z-1/4,x+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Imm2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Imm2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">44,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^20',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Imm2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,-z+1/2',</span> <span class="pre">'x,y,-z+1/2',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'-x+1/2,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Imm2(b-1/4,c,a+1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(x,y-1/4,z+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z'],</span> <span class="pre">'number':</span> <span class="pre">40,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ama2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y+1/2,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,-y+1/2,z',</span> <span class="pre">'x,y+1/2,z+1/2',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Ama2(a,b+1/4,c-1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(y-1/4,-x,z+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,z',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">40,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ama2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,-y,z',</span> <span class="pre">'x,-y+1/2,z',</span> <span class="pre">'-x+1/2,y+1/2,z',</span> <span class="pre">'x+1/2,y,z+1/2',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Ama2(b,-a+1/4,c-1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(y-1/4,z+1/4,x)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,y+1/2,-z+1/2',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'-x,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">40,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ama2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y,-z',</span> <span class="pre">'x,y,-z+1/2',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x,y+1/2,-z',</span> <span 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class="pre">'-x+1/2,y,-z+1/2',</span> <span class="pre">'x,-y,-z',</span> <span class="pre">'-x+1/2,-y,-z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z',</span> <span class="pre">'-x,-y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'x+1/2,-y+1/2,z',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmcm(b+1/2,-a-1/4,c+1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-I</span> <span class="pre">2</span> <span class="pre">2</span> <span class="pre">(x+1/4,y,z)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Immm',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Immm',</span> <span 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class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'-x,-y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Immm(a-1/4,b,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-C</span> <span class="pre">2c</span> <span class="pre">2</span> <span class="pre">(z-1/4,y+1/4,-x+1/2)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmcm',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmcm',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,-y,z+1/2',</span> <span class="pre">'x+1/2,-y,-z+1/2',</span> <span class="pre">'-x,y,-z',</span> <span 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class="pre">'-x+1/2,-y,-z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,-y,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmcm(c+1/2,b-1/4,-a+1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-C</span> <span class="pre">2c</span> <span class="pre">2</span> <span class="pre">(x+1/2,y+1/4,z-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmcm',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmcm',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,-y,z+1/2',</span> <span class="pre">'x+1/2,-y,-z+1/2',</span> <span class="pre">'-x,y,-z',</span> <span class="pre">'-x+1/2,-y,-z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x+1/2,-y,z+1/2'],</span> <span class="pre">'number':</span> <span 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class="pre">'P121/c1(2*c,2*a+c,b)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2a</span> <span class="pre">2a</span> <span class="pre">(1/2*y,z,x)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Pmma',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Pmma',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,y,-z+1/2',</span> <span class="pre">'-x,y,-z+1/2',</span> <span class="pre">'-x,-y,-z',</span> <span class="pre">'x,-y,-z',</span> <span class="pre">'-x,-y,z-1/2',</span> <span class="pre">'x,-y,z-1/2'],</span> <span class="pre">'number':</span> <span class="pre">51,</span> <span class="pre">'point_group':</span> <span class="pre">'mmm',</span> <span class="pre">'schoenflies':</span> <span class="pre">'D2h^5',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Pmma',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,y,-z+1/2',</span> <span class="pre">'-x,y,-z+1/2',</span> <span class="pre">'-x,-y,-z',</span> <span class="pre">'x,-y,-z',</span> <span class="pre">'-x,-y,z-1/2',</span> <span class="pre">'x,-y,z-1/2',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,y,-z+1/2',</span> <span class="pre">'-x+1/2,y,-z+1/2',</span> <span class="pre">'-x+1/2,-y,-z',</span> <span class="pre">'x+1/2,-y,-z',</span> <span class="pre">'-x+1/2,-y,z-1/2',</span> <span class="pre">'x+1/2,-y,z-1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Pmma(2*b,c,a)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2a</span> <span class="pre">2a</span> <span class="pre">(1/2*y,z+1/3,x-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Pmma',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Pmma',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y,-z',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,y,-z',</span> <span class="pre">'-x+1/2,y,-z'],</span> <span class="pre">'number':</span> <span class="pre">51,</span> <span class="pre">'point_group':</span> <span class="pre">'mmm',</span> <span class="pre">'schoenflies':</span> <span class="pre">'D2h^5',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Pmma',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y,-z',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,y,-z',</span> <span class="pre">'-x+1/2,y,-z',</span> <span class="pre">'-x,-y+2/3,-z+1/2',</span> <span class="pre">'x,-y+2/3,-z+1/2',</span> <span class="pre">'-x,-y+2/3,z+1/2',</span> <span class="pre">'x,-y+2/3,z+1/2',</span> <span class="pre">'-x+1/2,-y+2/3,-z+1/2',</span> <span class="pre">'x+1/2,-y+2/3,-z+1/2',</span> <span class="pre">'-x+1/2,-y+2/3,z+1/2',</span> <span class="pre">'x+1/2,-y+2/3,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Pmma(2*b+1/4,c,a-1/3)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2yc</span> <span class="pre">(x,1/2*y,z)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P12/c1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P12/c1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,-z+1/2',</span> <span class="pre">'x,y+1/2,z',</span> <span class="pre">'-x,y+1/2,-z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">13,</span> <span class="pre">'point_group':</span> <span class="pre">'2/m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2h^4',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2/c',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,-z+1/2',</span> <span class="pre">'x,y+1/2,z',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'-x,-y,-z',</span> <span class="pre">'x,-y,z+1/2',</span> <span class="pre">'-x,-y+1/2,-z',</span> <span class="pre">'x,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P12/c1(a,2*b,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2</span> <span class="pre">2</span> <span class="pre">(1/2*x,1/2*y,z)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Pmmm',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Pmmm',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'-x,-y,z',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,-y,z',</span> <span class="pre">'-x+1/2,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">47,</span> <span class="pre">'point_group':</span> <span class="pre">'mmm',</span> <span class="pre">'schoenflies':</span> <span class="pre">'D2h^1',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Pmmm',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'-x,-y,z',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,-y,z',</span> <span class="pre">'-x+1/2,-y,z',</span> <span class="pre">'x,y+1/2,z',</span> <span class="pre">'-x,y+1/2,z',</span> <span class="pre">'x,-y+1/2,z',</span> <span class="pre">'-x,-y+1/2,z',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x+1/2,y+1/2,z',</span> <span class="pre">'x+1/2,-y+1/2,z',</span> <span class="pre">'-x+1/2,-y+1/2,z',</span> <span class="pre">'-x,-y,-z',</span> <span class="pre">'x,-y,-z',</span> <span class="pre">'-x,y,-z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,-y,-z',</span> <span class="pre">'x+1/2,-y,-z',</span> <span class="pre">'-x+1/2,y,-z',</span> <span class="pre">'x+1/2,y,-z',</span> <span class="pre">'-x,-y+1/2,-z',</span> <span class="pre">'x,-y+1/2,-z',</span> <span class="pre">'-x,y+1/2,-z',</span> <span class="pre">'x,y+1/2,-z',</span> <span class="pre">'-x+1/2,-y+1/2,-z',</span> <span class="pre">'x+1/2,-y+1/2,-z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'x+1/2,y+1/2,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Pmmm(2*a,2*b,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">2yb</span> <span class="pre">(x+1/4,y,z)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P1211',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P12_11',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">4,</span> <span class="pre">'point_group':</span> <span class="pre">'2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2^2',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2_1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P1211(a-1/4,b,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2ac</span> <span class="pre">2n</span> <span class="pre">(z,x,y+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Pnma',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Pnma',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2',</span> <span class="pre">'-x,-y,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y+1/2,z'],</span> <span class="pre">'number':</span> <span class="pre">62,</span> <span class="pre">'point_group':</span> <span class="pre">'mmm',</span> <span class="pre">'schoenflies':</span> <span class="pre">'D2h^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Pnma',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2',</span> <span class="pre">'-x,-y,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y+1/2,z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Pnma(c,a-1/4,b)'}]</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.SYMM_OPS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SYMM_OPS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">[{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">1',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z'],</span> <span class="pre">'number':</span> <span class="pre">1,</span> <span class="pre">'point_group':</span> <span class="pre">'1',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C1^1',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P1'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">1',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P-1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P-1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,-z'],</span> <span class="pre">'number':</span> <span class="pre">2,</span> <span class="pre">'point_group':</span> <span class="pre">'-1',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Ci^1',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P-1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P-1'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">2y',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P121',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P121',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,-z'],</span> <span class="pre">'number':</span> <span class="pre">3,</span> <span class="pre">'point_group':</span> <span class="pre">'2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2^1',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P121'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">2',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P112',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P112',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span 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class="pre">'schoenflies':</span> <span class="pre">'Cs^3',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Im',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'I1m1'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">-2',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'A11m',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'A11m',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z'],</span> <span class="pre">'number':</span> <span class="pre">8,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^3',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Am',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'x,y+1/2,z+1/2',</span> <span class="pre">'x,y+1/2,-z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'A11m'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">B</span> <span class="pre">-2',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'B11m',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'B11m',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z'],</span> <span class="pre">'number':</span> <span class="pre">8,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^3',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Bm',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y,-z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'B11m'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">I</span> <span class="pre">-2',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'I11m',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'I11m',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z'],</span> <span class="pre">'number':</span> <span class="pre">8,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^3',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Im',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'I11m'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">B</span> <span class="pre">-2x',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Bm11',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Bm11',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z'],</span> <span class="pre">'number':</span> <span class="pre">8,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^3',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Bm',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x+1/2,y,z+1/2',</span> <span class="pre">'-x+1/2,y,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Bm11'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">C</span> <span class="pre">-2x',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cm11',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cm11',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z'],</span> <span class="pre">'number':</span> <span class="pre">8,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^3',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Cm',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x+1/2,y+1/2,z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cm11'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">I</span> <span class="pre">-2x',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Im11',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Im11',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z'],</span> <span class="pre">'number':</span> <span class="pre">8,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^3',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Im',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Im11'},</span> 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<span class="pre">A</span> <span class="pre">-2yab',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'A1n1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'A1n1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,-y+1/2,z'],</span> <span class="pre">'number':</span> <span class="pre">9,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^4',</span> <span class="pre">'short_h_m':</span> <span class="pre">'An',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,-y+1/2,z',</span> <span class="pre">'x,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'A1n1'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">I</span> <span class="pre">-2ya',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'I1a1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'I1a1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">9,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^4',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ia',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,-y,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'I1a1'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">-2ya',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'A1a1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'A1a1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">9,</span> <span class="pre">'point_group':</span> <span class="pre">'m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'Cs^4',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Aa',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,-y,z',</span> <span class="pre">'x,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'A1a1'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">C</span> <span class="pre">-2yac',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'C1n1',</span> <span 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<span class="pre">'schoenflies':</span> <span class="pre">'C2v^20',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Imm2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y+1/2,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,-y+1/2,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x+1/2,-y,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Imm2(a,b-1/4,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(y-1/4,-x+1/4,z+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span 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class="pre">2c</span> <span class="pre">-2</span> <span class="pre">(y-1/4,-x,z)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmc21',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">36,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^12',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,-y,z+1/2',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmc21(b,-a+1/4,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">I</span> <span class="pre">2</span> <span class="pre">-2</span> <span class="pre">(x+1/4,y,z-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Imm2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Imm2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">44,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^20',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Imm2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,-y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Imm2(a-1/4,b,c+1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">C</span> <span class="pre">2c</span> <span class="pre">-2</span> <span class="pre">(y-1/4,z,x)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmc21',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">36,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^12',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y+1/2,z',</span> <span class="pre">'x+1/2,y,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y,-z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmc21(b,c+1/4,a)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(y-1/4,z+1/4,x-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">40,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ama2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y,-z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Ama2(b+1/4,c+1/4,a-1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">I</span> <span class="pre">2</span> <span class="pre">-2</span> <span class="pre">(y+1/4,z,x)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Imm2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Imm2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">44,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^20',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Imm2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y,-z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Imm2(b,c-1/4,a)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(-x+1/4,z+1/4,y-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">40,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ama2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y,-z+1/2',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x+1/2,y,-z+1/2',</span> <span class="pre">'x,y+1/2,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Ama2(-a+1/4,c+1/4,b-1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">C</span> <span class="pre">2c</span> <span class="pre">-2</span> <span class="pre">(-x,z,y-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmc21',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">36,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^12',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmc21(-a,c+1/4,b)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">I</span> <span class="pre">2</span> <span class="pre">-2</span> <span class="pre">(y,z-1/4,x+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Imm2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Imm2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">44,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^20',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Imm2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,-z+1/2',</span> <span class="pre">'x,y,-z+1/2',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'-x+1/2,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Imm2(b-1/4,c,a+1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(x,y-1/4,z+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z'],</span> <span class="pre">'number':</span> <span class="pre">40,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ama2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y+1/2,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,-y+1/2,z',</span> <span class="pre">'x,y+1/2,z+1/2',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Ama2(a,b+1/4,c-1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(y-1/4,-x,z+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'-x+1/2,y+1/2,z',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">40,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ama2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,-y,z',</span> <span class="pre">'x,-y+1/2,z',</span> <span class="pre">'-x+1/2,y+1/2,z',</span> <span class="pre">'x+1/2,y,z+1/2',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Ama2(b,-a+1/4,c-1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">A</span> <span class="pre">2</span> <span class="pre">-2a</span> <span class="pre">(y-1/4,z+1/4,x)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Ama2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Ama2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x+1/2,y+1/2,-z+1/2',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'-x,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">40,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Ama2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y,-z',</span> <span class="pre">'x,y,-z+1/2',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x,y+1/2,-z',</span> <span 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class="pre">'-x+1/2,y,-z+1/2',</span> <span class="pre">'x,-y,-z',</span> <span class="pre">'-x+1/2,-y,-z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'-x+1/2,y,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z',</span> <span class="pre">'-x,-y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z',</span> <span class="pre">'x+1/2,-y+1/2,z',</span> <span class="pre">'-x,y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmcm(b+1/2,-a-1/4,c+1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-I</span> <span class="pre">2</span> <span class="pre">2</span> <span class="pre">(x+1/4,y,z)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Immm',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Immm',</span> <span 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class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'-x,-y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'-x,-y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Immm(a-1/4,b,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-C</span> <span class="pre">2c</span> <span class="pre">2</span> <span class="pre">(z-1/4,y+1/4,-x+1/2)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmcm',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmcm',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,-y,z+1/2',</span> <span class="pre">'x+1/2,-y,-z+1/2',</span> <span class="pre">'-x,y,-z',</span> <span 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class="pre">'-x+1/2,-y,-z+1/2',</span> <span class="pre">'-x,y+1/2,z+1/2',</span> <span class="pre">'x,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,-y,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmcm(c+1/2,b-1/4,-a+1/4)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-C</span> <span class="pre">2c</span> <span class="pre">2</span> <span class="pre">(x+1/2,y+1/4,z-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmcm',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmcm',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,-y,z+1/2',</span> <span class="pre">'x+1/2,-y,-z+1/2',</span> <span class="pre">'-x,y,-z',</span> <span class="pre">'-x+1/2,-y,-z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x+1/2,-y,z+1/2'],</span> <span class="pre">'number':</span> <span 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class="pre">(1/2*z,x,y)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Cmm2',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Cmm2',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'x,-y,-z'],</span> <span class="pre">'number':</span> <span class="pre">35,</span> <span class="pre">'point_group':</span> <span class="pre">'mm2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2v^11',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Cmm2',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'x,-y,-z',</span> <span class="pre">'x,y+1/2,z+1/2',</span> <span class="pre">'x,-y+1/2,z+1/2',</span> <span class="pre">'x,y+1/2,-z+1/2',</span> <span class="pre">'x,-y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'x+1/2,-y,z',</span> <span class="pre">'x+1/2,y,-z',</span> <span class="pre">'x+1/2,-y,-z',</span> <span class="pre">'x+1/2,y+1/2,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'x+1/2,y+1/2,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Cmm2(2*c,a,b)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2ybc</span> <span class="pre">(-1/4*x+1/2*z,1/2*x,y)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P121/c1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P12_1/c1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/4,-y,z+1/2',</span> <span class="pre">'-x,-y,-z',</span> <span class="pre">'x-1/4,y,-z-1/2'],</span> <span class="pre">'number':</span> <span class="pre">14,</span> <span class="pre">'point_group':</span> <span class="pre">'2/m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2h^5',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2_1/c',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/4,-y,z+1/2',</span> <span class="pre">'-x,-y,-z',</span> <span class="pre">'x-1/4,y,-z-1/2',</span> <span class="pre">'x+3/4,y+1/2,z',</span> <span class="pre">'-x+1,-y+1/2,z+1/2',</span> <span class="pre">'-x+3/4,-y+1/2,-z',</span> <span class="pre">'x+1/2,y+1/2,-z-1/2',</span> <span class="pre">'x+1/4,y+1/2,z',</span> <span class="pre">'-x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'-x+1/4,-y+1/2,-z',</span> <span class="pre">'x,y+1/2,-z-1/2',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+3/4,-y,z+1/2',</span> <span class="pre">'-x+1/2,-y,-z',</span> <span class="pre">'x+1/4,y,-z-1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P121/c1(2*c,2*a+c,b)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2a</span> <span class="pre">2a</span> <span class="pre">(1/2*y,z,x)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Pmma',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Pmma',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,y,-z+1/2',</span> <span class="pre">'-x,y,-z+1/2',</span> <span class="pre">'-x,-y,-z',</span> <span class="pre">'x,-y,-z',</span> <span class="pre">'-x,-y,z-1/2',</span> <span class="pre">'x,-y,z-1/2'],</span> <span class="pre">'number':</span> <span class="pre">51,</span> <span class="pre">'point_group':</span> <span class="pre">'mmm',</span> <span class="pre">'schoenflies':</span> <span class="pre">'D2h^5',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Pmma',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,y,-z+1/2',</span> <span class="pre">'-x,y,-z+1/2',</span> <span class="pre">'-x,-y,-z',</span> <span class="pre">'x,-y,-z',</span> <span class="pre">'-x,-y,z-1/2',</span> <span class="pre">'x,-y,z-1/2',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,y,-z+1/2',</span> <span class="pre">'-x+1/2,y,-z+1/2',</span> <span class="pre">'-x+1/2,-y,-z',</span> <span class="pre">'x+1/2,-y,-z',</span> <span class="pre">'-x+1/2,-y,z-1/2',</span> <span class="pre">'x+1/2,-y,z-1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Pmma(2*b,c,a)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2a</span> <span class="pre">2a</span> <span class="pre">(1/2*y,z+1/3,x-1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Pmma',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Pmma',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y,-z',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,y,-z',</span> <span class="pre">'-x+1/2,y,-z'],</span> <span class="pre">'number':</span> <span class="pre">51,</span> <span class="pre">'point_group':</span> <span class="pre">'mmm',</span> <span class="pre">'schoenflies':</span> <span class="pre">'D2h^5',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Pmma',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x,y,-z',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,y,-z',</span> <span class="pre">'-x+1/2,y,-z',</span> <span class="pre">'-x,-y+2/3,-z+1/2',</span> <span class="pre">'x,-y+2/3,-z+1/2',</span> <span class="pre">'-x,-y+2/3,z+1/2',</span> <span class="pre">'x,-y+2/3,z+1/2',</span> <span class="pre">'-x+1/2,-y+2/3,-z+1/2',</span> <span class="pre">'x+1/2,-y+2/3,-z+1/2',</span> <span class="pre">'-x+1/2,-y+2/3,z+1/2',</span> <span class="pre">'x+1/2,-y+2/3,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Pmma(2*b+1/4,c,a-1/3)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2yc</span> <span class="pre">(x,1/2*y,z)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P12/c1',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P12/c1',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,-z+1/2',</span> <span class="pre">'x,y+1/2,z',</span> <span class="pre">'-x,y+1/2,-z+1/2'],</span> <span class="pre">'number':</span> <span class="pre">13,</span> <span class="pre">'point_group':</span> <span class="pre">'2/m',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2h^4',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2/c',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,-z+1/2',</span> <span class="pre">'x,y+1/2,z',</span> <span class="pre">'-x,y+1/2,-z+1/2',</span> <span class="pre">'-x,-y,-z',</span> <span class="pre">'x,-y,z+1/2',</span> <span class="pre">'-x,-y+1/2,-z',</span> <span class="pre">'x,-y+1/2,z+1/2'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P12/c1(a,2*b,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2</span> <span class="pre">2</span> <span class="pre">(1/2*x,1/2*y,z)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Pmmm',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Pmmm',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'-x,-y,z',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,-y,z',</span> <span class="pre">'-x+1/2,-y,z'],</span> <span class="pre">'number':</span> <span class="pre">47,</span> <span class="pre">'point_group':</span> <span class="pre">'mmm',</span> <span class="pre">'schoenflies':</span> <span class="pre">'D2h^1',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Pmmm',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x,y,z',</span> <span class="pre">'x,-y,z',</span> <span class="pre">'-x,-y,z',</span> <span class="pre">'x+1/2,y,z',</span> <span class="pre">'-x+1/2,y,z',</span> <span class="pre">'x+1/2,-y,z',</span> <span class="pre">'-x+1/2,-y,z',</span> <span class="pre">'x,y+1/2,z',</span> <span class="pre">'-x,y+1/2,z',</span> <span class="pre">'x,-y+1/2,z',</span> <span class="pre">'-x,-y+1/2,z',</span> <span class="pre">'x+1/2,y+1/2,z',</span> <span class="pre">'-x+1/2,y+1/2,z',</span> <span class="pre">'x+1/2,-y+1/2,z',</span> <span class="pre">'-x+1/2,-y+1/2,z',</span> <span class="pre">'-x,-y,-z',</span> <span class="pre">'x,-y,-z',</span> <span class="pre">'-x,y,-z',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,-y,-z',</span> <span class="pre">'x+1/2,-y,-z',</span> <span class="pre">'-x+1/2,y,-z',</span> <span class="pre">'x+1/2,y,-z',</span> <span class="pre">'-x,-y+1/2,-z',</span> <span class="pre">'x,-y+1/2,-z',</span> <span class="pre">'-x,y+1/2,-z',</span> <span class="pre">'x,y+1/2,-z',</span> <span class="pre">'-x+1/2,-y+1/2,-z',</span> <span class="pre">'x+1/2,-y+1/2,-z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'x+1/2,y+1/2,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Pmmm(2*a,2*b,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'</span> <span class="pre">P</span> <span class="pre">2yb</span> <span class="pre">(x+1/4,y,z)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'P1211',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'P12_11',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z'],</span> <span class="pre">'number':</span> <span class="pre">4,</span> <span class="pre">'point_group':</span> <span class="pre">'2',</span> <span class="pre">'schoenflies':</span> <span class="pre">'C2^2',</span> <span class="pre">'short_h_m':</span> <span class="pre">'P2_1',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'P1211(a-1/4,b,c)'},</span> <span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2ac</span> <span class="pre">2n</span> <span class="pre">(z,x,y+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Pnma',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Pnma',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2',</span> <span class="pre">'-x,-y,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y+1/2,z'],</span> <span class="pre">'number':</span> <span class="pre">62,</span> <span class="pre">'point_group':</span> <span class="pre">'mmm',</span> <span class="pre">'schoenflies':</span> <span class="pre">'D2h^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Pnma',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2',</span> <span class="pre">'-x,-y,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y+1/2,z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Pnma(c,a-1/4,b)'}]</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.SYMM_OPS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.abbrev_sg_mapping">
-<span class="sig-name descname"><span class="pre">abbrev_sg_mapping</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'C2':</span> <span class="pre">'C121',</span> <span class="pre">'C2/c':</span> <span class="pre">'C12/c1',</span> <span class="pre">'C2/m':</span> <span class="pre">'C12/m1',</span> <span class="pre">'Cc':</span> <span class="pre">'C1c1',</span> <span class="pre">'Cm':</span> <span class="pre">'C1m1',</span> <span class="pre">'P2':</span> <span class="pre">'P121',</span> <span class="pre">'P2/c':</span> <span class="pre">'P12/c1',</span> <span class="pre">'P2/m':</span> <span class="pre">'P12/m1',</span> <span class="pre">'P2_1':</span> <span class="pre">'P12_11',</span> <span class="pre">'P2_1/c':</span> <span class="pre">'P12_1/c1',</span> <span class="pre">'P2_1/m':</span> <span class="pre">'P12_1/m1',</span> <span class="pre">'Pc':</span> <span class="pre">'P1c1',</span> <span class="pre">'Pm':</span> <span class="pre">'P1m1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.abbrev_sg_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">abbrev_sg_mapping</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'C2':</span> <span class="pre">'C121',</span> <span class="pre">'C2/c':</span> <span class="pre">'C12/c1',</span> <span class="pre">'C2/m':</span> <span class="pre">'C12/m1',</span> <span class="pre">'Cc':</span> <span class="pre">'C1c1',</span> <span class="pre">'Cm':</span> <span class="pre">'C1m1',</span> <span class="pre">'P2':</span> <span class="pre">'P121',</span> <span class="pre">'P2/c':</span> <span class="pre">'P12/c1',</span> <span class="pre">'P2/m':</span> <span class="pre">'P12/m1',</span> <span class="pre">'P2_1':</span> <span class="pre">'P12_11',</span> <span class="pre">'P2_1/c':</span> <span class="pre">'P12_1/c1',</span> <span class="pre">'P2_1/m':</span> <span class="pre">'P12_1/m1',</span> <span class="pre">'Pc':</span> <span class="pre">'P1c1',</span> <span class="pre">'Pm':</span> <span class="pre">'P1m1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.abbrev_sg_mapping" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.crystal_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">crystal_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">CrystalSystem</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.crystal_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">crystal_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">CrystalSystem</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.crystal_system" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 str: Crystal system of the space group, e.g. cubic, hexagonal, etc.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.from_int_number">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_int_number</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hexagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L599-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.from_int_number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_int_number</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hexagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L599-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.from_int_number" title="Link to this definition"></a></dt>
 <dd><p>Obtains a SpaceGroup from its international number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1341,17 +1343,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.full_sg_mapping">
-<span class="sig-name descname"><span class="pre">full_sg_mapping</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Aea2':</span> <span class="pre">'Aea2',</span> <span class="pre">'Aem2':</span> <span class="pre">'Aem2',</span> <span class="pre">'Ama2':</span> <span class="pre">'Ama2',</span> <span class="pre">'Amm2':</span> <span class="pre">'Amm2',</span> <span class="pre">'C12/c1':</span> <span class="pre">'C12/c1',</span> <span class="pre">'C12/m1':</span> <span class="pre">'C12/m1',</span> <span class="pre">'C121':</span> <span class="pre">'C121',</span> <span class="pre">'C1c1':</span> <span class="pre">'C1c1',</span> <span class="pre">'C1m1':</span> <span class="pre">'C1m1',</span> <span class="pre">'C2/c2/c2/e':</span> <span class="pre">'Ccce',</span> <span class="pre">'C2/c2/c2/m':</span> <span class="pre">'Cccm',</span> <span class="pre">'C2/m2/c2_1/e':</span> <span class="pre">'Cmce',</span> <span class="pre">'C2/m2/c2_1/m':</span> <span class="pre">'Cmcm',</span> <span class="pre">'C2/m2/m2/e':</span> <span class="pre">'Cmme',</span> <span class="pre">'C2/m2/m2/m':</span> <span class="pre">'Cmmm',</span> <span class="pre">'C222':</span> <span class="pre">'C222',</span> <span class="pre">'C222_1':</span> <span class="pre">'C222_1',</span> <span class="pre">'Ccc2':</span> <span class="pre">'Ccc2',</span> <span class="pre">'Cmc2_1':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'Cmm2':</span> <span class="pre">'Cmm2',</span> <span class="pre">'F-43c':</span> <span class="pre">'F-43c',</span> <span class="pre">'F-43m':</span> <span class="pre">'F-43m',</span> <span class="pre">'F2/d-3':</span> <span class="pre">'Fd-3',</span> <span class="pre">'F2/d2/d2/d':</span> <span class="pre">'Fddd',</span> <span class="pre">'F2/m-3':</span> <span class="pre">'Fm-3',</span> <span class="pre">'F2/m2/m2/m':</span> <span class="pre">'Fmmm',</span> <span class="pre">'F222':</span> <span class="pre">'F222',</span> <span class="pre">'F23':</span> <span class="pre">'F23',</span> <span class="pre">'F4/m-32/c':</span> <span class="pre">'Fm-3c',</span> <span class="pre">'F4/m-32/m':</span> <span class="pre">'Fm-3m',</span> <span class="pre">'F432':</span> <span class="pre">'F432',</span> <span class="pre">'F4_1/d-32/c':</span> <span class="pre">'Fd-3c',</span> <span class="pre">'F4_1/d-32/m':</span> <span class="pre">'Fd-3m',</span> <span class="pre">'F4_132':</span> <span class="pre">'F4_132',</span> <span class="pre">'Fdd2':</span> <span class="pre">'Fdd2',</span> <span class="pre">'Fmm2':</span> <span class="pre">'Fmm2',</span> <span class="pre">'I-4':</span> <span class="pre">'I-4',</span> <span class="pre">'I-42d':</span> <span class="pre">'I-42d',</span> <span class="pre">'I-42m':</span> <span class="pre">'I-42m',</span> <span class="pre">'I-43d':</span> <span class="pre">'I-43d',</span> <span class="pre">'I-43m':</span> <span class="pre">'I-43m',</span> <span class="pre">'I-4c2':</span> <span class="pre">'I-4c2',</span> <span class="pre">'I-4m2':</span> <span class="pre">'I-4m2',</span> <span class="pre">'I2/b2/a2/m':</span> <span class="pre">'Ibam',</span> <span class="pre">'I2/m-3':</span> <span class="pre">'Im-3',</span> <span class="pre">'I2/m2/m2/m':</span> <span class="pre">'Immm',</span> <span class="pre">'I222':</span> <span class="pre">'I222',</span> <span class="pre">'I23':</span> <span class="pre">'I23',</span> <span class="pre">'I2_1/a-3':</span> <span class="pre">'Ia-3',</span> <span class="pre">'I2_1/b2_1/c2_1/a':</span> <span class="pre">'Ibca',</span> <span class="pre">'I2_1/m2_1/m2_1/a':</span> <span class="pre">'Imma',</span> <span class="pre">'I2_12_12_1':</span> <span class="pre">'I2_12_12_1',</span> <span class="pre">'I2_13':</span> <span class="pre">'I2_13',</span> <span class="pre">'I4':</span> <span class="pre">'I4',</span> <span class="pre">'I4/m':</span> <span class="pre">'I4/m',</span> <span class="pre">'I4/m-32/m':</span> <span class="pre">'Im-3m',</span> <span class="pre">'I4/m2/c2/m':</span> <span class="pre">'I4/mcm',</span> <span class="pre">'I4/m2/m2/m':</span> <span class="pre">'I4/mmm',</span> <span class="pre">'I422':</span> <span class="pre">'I422',</span> <span class="pre">'I432':</span> <span class="pre">'I432',</span> <span class="pre">'I4_1':</span> <span class="pre">'I4_1',</span> <span class="pre">'I4_1/a':</span> <span class="pre">'I4_1/a',</span> <span class="pre">'I4_1/a-32/d':</span> <span class="pre">'Ia-3d',</span> <span class="pre">'I4_1/a2/c2/d':</span> <span class="pre">'I4_1/acd',</span> <span class="pre">'I4_1/a2/m2/d':</span> <span class="pre">'I4_1/amd',</span> <span class="pre">'I4_122':</span> <span class="pre">'I4_122',</span> <span class="pre">'I4_132':</span> <span class="pre">'I4_132',</span> <span class="pre">'I4_1cd':</span> <span class="pre">'I4_1cd',</span> <span class="pre">'I4_1md':</span> <span class="pre">'I4_1md',</span> <span class="pre">'I4cm':</span> <span class="pre">'I4cm',</span> <span class="pre">'I4mm':</span> <span class="pre">'I4mm',</span> <span class="pre">'Iba2':</span> <span class="pre">'Iba2',</span> <span class="pre">'Ima2':</span> <span class="pre">'Ima2',</span> <span class="pre">'Imm2':</span> <span class="pre">'Imm2',</span> <span class="pre">'P-1':</span> <span class="pre">'P-1',</span> <span class="pre">'P-3':</span> <span class="pre">'P-3',</span> <span class="pre">'P-312/c':</span> <span class="pre">'P-31c',</span> <span class="pre">'P-312/m':</span> <span class="pre">'P-31m',</span> <span class="pre">'P-32/c1':</span> <span class="pre">'P-3c1',</span> <span class="pre">'P-32/m1':</span> <span class="pre">'P-3m1',</span> <span class="pre">'P-4':</span> <span class="pre">'P-4',</span> <span class="pre">'P-42_1c':</span> <span class="pre">'P-42_1c',</span> <span class="pre">'P-42_1m':</span> <span class="pre">'P-42_1m',</span> <span class="pre">'P-42c':</span> <span class="pre">'P-42c',</span> <span class="pre">'P-42m':</span> <span class="pre">'P-42m',</span> <span class="pre">'P-43m':</span> <span class="pre">'P-43m',</span> <span class="pre">'P-43n':</span> <span class="pre">'P-43n',</span> <span class="pre">'P-4b2':</span> <span class="pre">'P-4b2',</span> <span class="pre">'P-4c2':</span> <span class="pre">'P-4c2',</span> <span class="pre">'P-4m2':</span> <span class="pre">'P-4m2',</span> <span class="pre">'P-4n2':</span> <span class="pre">'P-4n2',</span> <span class="pre">'P-6':</span> <span class="pre">'P-6',</span> <span class="pre">'P-62c':</span> <span class="pre">'P-62c',</span> <span class="pre">'P-62m':</span> <span class="pre">'P-62m',</span> <span class="pre">'P-6c2':</span> <span class="pre">'P-6c2',</span> <span class="pre">'P-6m2':</span> <span class="pre">'P-6m2',</span> <span class="pre">'P1':</span> <span class="pre">'P1',</span> <span class="pre">'P12/c1':</span> <span class="pre">'P12/c1',</span> <span class="pre">'P12/m1':</span> <span class="pre">'P12/m1',</span> <span class="pre">'P121':</span> <span class="pre">'P121',</span> <span class="pre">'P12_1/c1':</span> <span class="pre">'P12_1/c1',</span> <span class="pre">'P12_1/m1':</span> <span class="pre">'P12_1/m1',</span> <span class="pre">'P12_11':</span> <span class="pre">'P12_11',</span> <span class="pre">'P1c1':</span> <span class="pre">'P1c1',</span> <span class="pre">'P1m1':</span> <span class="pre">'P1m1',</span> <span class="pre">'P2/b2/a2/n':</span> <span class="pre">'Pban',</span> <span class="pre">'P2/b2_1/c2_1/m':</span> <span class="pre">'Pbcm',</span> <span class="pre">'P2/c2/c2/m':</span> <span class="pre">'Pccm',</span> <span class="pre">'P2/m-3':</span> <span class="pre">'Pm-3',</span> <span class="pre">'P2/m2/m2/m':</span> <span class="pre">'Pmmm',</span> <span class="pre">'P2/m2/n2_1/a':</span> <span class="pre">'Pmna',</span> <span class="pre">'P2/n-3':</span> <span class="pre">'Pn-3',</span> <span class="pre">'P2/n2/n2/n':</span> <span class="pre">'Pnnn',</span> <span class="pre">'P2/n2_1/n2/a':</span> <span class="pre">'Pnna',</span> <span class="pre">'P222':</span> <span class="pre">'P222',</span> <span class="pre">'P222_1':</span> <span class="pre">'P222_1',</span> <span class="pre">'P23':</span> <span class="pre">'P23',</span> <span class="pre">'P2_1/a-3':</span> <span class="pre">'Pa-3',</span> <span class="pre">'P2_1/b2/c2_1/n':</span> <span class="pre">'Pbcn',</span> <span class="pre">'P2_1/b2_1/a2/m':</span> <span class="pre">'Pbam',</span> <span class="pre">'P2_1/b2_1/c2_1/a':</span> <span class="pre">'Pbca',</span> <span class="pre">'P2_1/c2/c2/a':</span> <span class="pre">'Pcca',</span> <span class="pre">'P2_1/c2_1/c2/n':</span> <span class="pre">'Pccn',</span> <span class="pre">'P2_1/m2/m2/a':</span> <span class="pre">'Pmma',</span> <span class="pre">'P2_1/m2_1/m2/n':</span> <span class="pre">'Pmmn',</span> <span class="pre">'P2_1/n2_1/m2_1/a':</span> <span class="pre">'Pnma',</span> <span class="pre">'P2_1/n2_1/n2/m':</span> <span class="pre">'Pnnm',</span> <span class="pre">'P2_12_12':</span> <span class="pre">'P2_12_12',</span> <span class="pre">'P2_12_12_1':</span> <span class="pre">'P2_12_12_1',</span> <span class="pre">'P2_13':</span> <span class="pre">'P2_13',</span> <span class="pre">'P3':</span> <span class="pre">'P3',</span> <span class="pre">'P312':</span> <span class="pre">'P312',</span> <span class="pre">'P31c':</span> <span class="pre">'P31c',</span> <span class="pre">'P31m':</span> <span class="pre">'P31m',</span> <span class="pre">'P321':</span> <span class="pre">'P321',</span> <span class="pre">'P3_1':</span> <span class="pre">'P3_1',</span> <span class="pre">'P3_112':</span> <span class="pre">'P3_112',</span> <span class="pre">'P3_121':</span> <span class="pre">'P3_121',</span> <span class="pre">'P3_2':</span> <span class="pre">'P3_2',</span> <span class="pre">'P3_212':</span> <span class="pre">'P3_212',</span> <span class="pre">'P3_221':</span> <span class="pre">'P3_221',</span> <span class="pre">'P3c1':</span> <span class="pre">'P3c1',</span> <span class="pre">'P3m1':</span> <span class="pre">'P3m1',</span> <span class="pre">'P4':</span> <span class="pre">'P4',</span> <span class="pre">'P4/m':</span> <span class="pre">'P4/m',</span> <span class="pre">'P4/m-32/m':</span> <span class="pre">'Pm-3m',</span> <span class="pre">'P4/m2/c2/c':</span> <span class="pre">'P4/mcc',</span> <span class="pre">'P4/m2/m2/m':</span> <span class="pre">'P4/mmm',</span> <span class="pre">'P4/m2_1/b2/m':</span> <span class="pre">'P4/mbm',</span> <span class="pre">'P4/m2_1/n2/c':</span> <span class="pre">'P4/mnc',</span> <span class="pre">'P4/n':</span> <span class="pre">'P4/n',</span> <span class="pre">'P4/n-32/n':</span> <span class="pre">'Pn-3n',</span> <span class="pre">'P4/n2/b2/m':</span> <span class="pre">'P4/nbm',</span> <span class="pre">'P4/n2/n2/c':</span> <span class="pre">'P4/nnc',</span> <span class="pre">'P4/n2_1/c2/c':</span> <span class="pre">'P4/ncc',</span> <span class="pre">'P4/n2_1/m2/m':</span> <span class="pre">'P4/nmm',</span> <span class="pre">'P422':</span> <span class="pre">'P422',</span> <span class="pre">'P42_12':</span> <span class="pre">'P42_12',</span> <span class="pre">'P432':</span> <span class="pre">'P432',</span> <span class="pre">'P4_1':</span> <span class="pre">'P4_1',</span> <span class="pre">'P4_122':</span> <span class="pre">'P4_122',</span> <span class="pre">'P4_12_12':</span> <span class="pre">'P4_12_12',</span> <span class="pre">'P4_132':</span> <span class="pre">'P4_132',</span> <span class="pre">'P4_2':</span> <span class="pre">'P4_2',</span> <span class="pre">'P4_2/m':</span> <span class="pre">'P4_2/m',</span> <span class="pre">'P4_2/m-32/n':</span> <span class="pre">'Pm-3n',</span> <span class="pre">'P4_2/m2/c2/m':</span> <span class="pre">'P4_2/mcm',</span> <span class="pre">'P4_2/m2/m2/c':</span> <span class="pre">'P4_2/mmc',</span> <span class="pre">'P4_2/m2_1/b2/c':</span> <span class="pre">'P4_2/mbc',</span> <span class="pre">'P4_2/m2_1/n2/m':</span> <span class="pre">'P4_2/mnm',</span> <span class="pre">'P4_2/n':</span> <span class="pre">'P4_2/n',</span> <span class="pre">'P4_2/n-32/m':</span> <span class="pre">'Pn-3m',</span> <span class="pre">'P4_2/n2/b2/c':</span> <span class="pre">'P4_2/nbc',</span> <span class="pre">'P4_2/n2/n2/m':</span> <span class="pre">'P4_2/nnm',</span> <span class="pre">'P4_2/n2_1/c2/m':</span> <span class="pre">'P4_2/ncm',</span> <span class="pre">'P4_2/n2_1/m2/c':</span> <span class="pre">'P4_2/nmc',</span> <span class="pre">'P4_222':</span> <span class="pre">'P4_222',</span> <span class="pre">'P4_22_12':</span> <span class="pre">'P4_22_12',</span> <span class="pre">'P4_232':</span> <span class="pre">'P4_232',</span> <span class="pre">'P4_2bc':</span> <span class="pre">'P4_2bc',</span> <span class="pre">'P4_2cm':</span> <span class="pre">'P4_2cm',</span> <span class="pre">'P4_2mc':</span> <span class="pre">'P4_2mc',</span> <span class="pre">'P4_2nm':</span> <span class="pre">'P4_2nm',</span> <span class="pre">'P4_3':</span> <span class="pre">'P4_3',</span> <span class="pre">'P4_322':</span> <span class="pre">'P4_322',</span> <span class="pre">'P4_32_12':</span> <span class="pre">'P4_32_12',</span> <span class="pre">'P4_332':</span> <span class="pre">'P4_332',</span> <span class="pre">'P4bm':</span> <span class="pre">'P4bm',</span> <span class="pre">'P4cc':</span> <span class="pre">'P4cc',</span> <span class="pre">'P4mm':</span> <span class="pre">'P4mm',</span> <span class="pre">'P4nc':</span> <span class="pre">'P4nc',</span> <span class="pre">'P6':</span> <span class="pre">'P6',</span> <span class="pre">'P6/m':</span> <span class="pre">'P6/m',</span> <span class="pre">'P6/m2/c2/c':</span> <span class="pre">'P6/mcc',</span> <span class="pre">'P6/m2/m2/m':</span> <span class="pre">'P6/mmm',</span> <span class="pre">'P622':</span> <span class="pre">'P622',</span> <span class="pre">'P6_1':</span> <span class="pre">'P6_1',</span> <span class="pre">'P6_122':</span> <span class="pre">'P6_122',</span> <span class="pre">'P6_2':</span> <span class="pre">'P6_2',</span> <span class="pre">'P6_222':</span> <span class="pre">'P6_222',</span> <span class="pre">'P6_3':</span> <span class="pre">'P6_3',</span> <span class="pre">'P6_3/m':</span> <span class="pre">'P6_3/m',</span> <span class="pre">'P6_3/m2/c2/m':</span> <span class="pre">'P6_3/mcm',</span> <span class="pre">'P6_3/m2/m2/c':</span> <span class="pre">'P6_3/mmc',</span> <span class="pre">'P6_322':</span> <span class="pre">'P6_322',</span> <span class="pre">'P6_3cm':</span> <span class="pre">'P6_3cm',</span> <span class="pre">'P6_3mc':</span> <span class="pre">'P6_3mc',</span> <span class="pre">'P6_4':</span> <span class="pre">'P6_4',</span> <span class="pre">'P6_422':</span> <span class="pre">'P6_422',</span> <span class="pre">'P6_5':</span> <span class="pre">'P6_5',</span> <span class="pre">'P6_522':</span> <span class="pre">'P6_522',</span> <span class="pre">'P6cc':</span> <span class="pre">'P6cc',</span> <span class="pre">'P6mm':</span> <span class="pre">'P6mm',</span> <span class="pre">'Pba2':</span> <span class="pre">'Pba2',</span> <span class="pre">'Pca2_1':</span> <span class="pre">'Pca2_1',</span> <span class="pre">'Pcc2':</span> <span class="pre">'Pcc2',</span> <span class="pre">'Pma2':</span> <span class="pre">'Pma2',</span> <span class="pre">'Pmc2_1':</span> <span class="pre">'Pmc2_1',</span> <span class="pre">'Pmm2':</span> <span class="pre">'Pmm2',</span> <span class="pre">'Pmn2_1':</span> <span class="pre">'Pmn2_1',</span> <span class="pre">'Pna2_1':</span> <span class="pre">'Pna2_1',</span> <span class="pre">'Pnc2':</span> <span class="pre">'Pnc2',</span> <span class="pre">'Pnn2':</span> <span class="pre">'Pnn2',</span> <span class="pre">'R-3':</span> <span class="pre">'R-3',</span> <span class="pre">'R-32/c':</span> <span class="pre">'R-3c',</span> <span class="pre">'R-32/m':</span> <span class="pre">'R-3m',</span> <span class="pre">'R3':</span> <span class="pre">'R3',</span> <span class="pre">'R32':</span> <span class="pre">'R32',</span> <span class="pre">'R3c':</span> <span class="pre">'R3c',</span> <span class="pre">'R3m':</span> <span class="pre">'R3m'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.full_sg_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">full_sg_mapping</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Aea2':</span> <span class="pre">'Aea2',</span> <span class="pre">'Aem2':</span> <span class="pre">'Aem2',</span> <span class="pre">'Ama2':</span> <span class="pre">'Ama2',</span> <span class="pre">'Amm2':</span> <span class="pre">'Amm2',</span> <span class="pre">'C12/c1':</span> <span class="pre">'C12/c1',</span> <span class="pre">'C12/m1':</span> <span class="pre">'C12/m1',</span> <span class="pre">'C121':</span> <span class="pre">'C121',</span> <span class="pre">'C1c1':</span> <span class="pre">'C1c1',</span> <span class="pre">'C1m1':</span> <span class="pre">'C1m1',</span> <span class="pre">'C2/c2/c2/e':</span> <span class="pre">'Ccce',</span> <span class="pre">'C2/c2/c2/m':</span> <span class="pre">'Cccm',</span> <span class="pre">'C2/m2/c2_1/e':</span> <span class="pre">'Cmce',</span> <span class="pre">'C2/m2/c2_1/m':</span> <span class="pre">'Cmcm',</span> <span class="pre">'C2/m2/m2/e':</span> <span class="pre">'Cmme',</span> <span class="pre">'C2/m2/m2/m':</span> <span class="pre">'Cmmm',</span> <span class="pre">'C222':</span> <span class="pre">'C222',</span> <span class="pre">'C222_1':</span> <span class="pre">'C222_1',</span> <span class="pre">'Ccc2':</span> <span class="pre">'Ccc2',</span> <span class="pre">'Cmc2_1':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'Cmm2':</span> <span class="pre">'Cmm2',</span> <span class="pre">'F-43c':</span> <span class="pre">'F-43c',</span> <span class="pre">'F-43m':</span> <span class="pre">'F-43m',</span> <span class="pre">'F2/d-3':</span> <span class="pre">'Fd-3',</span> <span class="pre">'F2/d2/d2/d':</span> <span class="pre">'Fddd',</span> <span class="pre">'F2/m-3':</span> <span class="pre">'Fm-3',</span> <span class="pre">'F2/m2/m2/m':</span> <span class="pre">'Fmmm',</span> <span class="pre">'F222':</span> <span class="pre">'F222',</span> <span class="pre">'F23':</span> <span class="pre">'F23',</span> <span class="pre">'F4/m-32/c':</span> <span class="pre">'Fm-3c',</span> <span class="pre">'F4/m-32/m':</span> <span class="pre">'Fm-3m',</span> <span class="pre">'F432':</span> <span class="pre">'F432',</span> <span class="pre">'F4_1/d-32/c':</span> <span class="pre">'Fd-3c',</span> <span class="pre">'F4_1/d-32/m':</span> <span class="pre">'Fd-3m',</span> <span class="pre">'F4_132':</span> <span class="pre">'F4_132',</span> <span class="pre">'Fdd2':</span> <span class="pre">'Fdd2',</span> <span class="pre">'Fmm2':</span> <span class="pre">'Fmm2',</span> <span class="pre">'I-4':</span> <span class="pre">'I-4',</span> <span class="pre">'I-42d':</span> <span class="pre">'I-42d',</span> <span class="pre">'I-42m':</span> <span class="pre">'I-42m',</span> <span class="pre">'I-43d':</span> <span class="pre">'I-43d',</span> <span class="pre">'I-43m':</span> <span class="pre">'I-43m',</span> <span class="pre">'I-4c2':</span> <span class="pre">'I-4c2',</span> <span class="pre">'I-4m2':</span> <span class="pre">'I-4m2',</span> <span class="pre">'I2/b2/a2/m':</span> <span class="pre">'Ibam',</span> <span class="pre">'I2/m-3':</span> <span class="pre">'Im-3',</span> <span class="pre">'I2/m2/m2/m':</span> <span class="pre">'Immm',</span> <span class="pre">'I222':</span> <span class="pre">'I222',</span> <span class="pre">'I23':</span> <span class="pre">'I23',</span> <span class="pre">'I2_1/a-3':</span> <span class="pre">'Ia-3',</span> <span class="pre">'I2_1/b2_1/c2_1/a':</span> <span class="pre">'Ibca',</span> <span class="pre">'I2_1/m2_1/m2_1/a':</span> <span class="pre">'Imma',</span> <span class="pre">'I2_12_12_1':</span> <span class="pre">'I2_12_12_1',</span> <span class="pre">'I2_13':</span> <span class="pre">'I2_13',</span> <span class="pre">'I4':</span> <span class="pre">'I4',</span> <span class="pre">'I4/m':</span> <span class="pre">'I4/m',</span> <span class="pre">'I4/m-32/m':</span> <span class="pre">'Im-3m',</span> <span class="pre">'I4/m2/c2/m':</span> <span class="pre">'I4/mcm',</span> <span class="pre">'I4/m2/m2/m':</span> <span class="pre">'I4/mmm',</span> <span class="pre">'I422':</span> <span class="pre">'I422',</span> <span class="pre">'I432':</span> <span class="pre">'I432',</span> <span class="pre">'I4_1':</span> <span class="pre">'I4_1',</span> <span class="pre">'I4_1/a':</span> <span class="pre">'I4_1/a',</span> <span class="pre">'I4_1/a-32/d':</span> <span class="pre">'Ia-3d',</span> <span class="pre">'I4_1/a2/c2/d':</span> <span class="pre">'I4_1/acd',</span> <span class="pre">'I4_1/a2/m2/d':</span> <span class="pre">'I4_1/amd',</span> <span class="pre">'I4_122':</span> <span class="pre">'I4_122',</span> <span class="pre">'I4_132':</span> <span class="pre">'I4_132',</span> <span class="pre">'I4_1cd':</span> <span class="pre">'I4_1cd',</span> <span class="pre">'I4_1md':</span> <span class="pre">'I4_1md',</span> <span class="pre">'I4cm':</span> <span class="pre">'I4cm',</span> <span class="pre">'I4mm':</span> <span class="pre">'I4mm',</span> <span class="pre">'Iba2':</span> <span class="pre">'Iba2',</span> <span class="pre">'Ima2':</span> <span class="pre">'Ima2',</span> <span class="pre">'Imm2':</span> <span class="pre">'Imm2',</span> <span class="pre">'P-1':</span> <span class="pre">'P-1',</span> <span class="pre">'P-3':</span> <span class="pre">'P-3',</span> <span class="pre">'P-312/c':</span> <span class="pre">'P-31c',</span> <span class="pre">'P-312/m':</span> <span class="pre">'P-31m',</span> <span class="pre">'P-32/c1':</span> <span class="pre">'P-3c1',</span> <span class="pre">'P-32/m1':</span> <span class="pre">'P-3m1',</span> <span class="pre">'P-4':</span> <span class="pre">'P-4',</span> <span class="pre">'P-42_1c':</span> <span class="pre">'P-42_1c',</span> <span class="pre">'P-42_1m':</span> <span class="pre">'P-42_1m',</span> <span class="pre">'P-42c':</span> <span class="pre">'P-42c',</span> <span class="pre">'P-42m':</span> <span class="pre">'P-42m',</span> <span class="pre">'P-43m':</span> <span class="pre">'P-43m',</span> <span class="pre">'P-43n':</span> <span class="pre">'P-43n',</span> <span class="pre">'P-4b2':</span> <span class="pre">'P-4b2',</span> <span class="pre">'P-4c2':</span> <span class="pre">'P-4c2',</span> <span class="pre">'P-4m2':</span> <span class="pre">'P-4m2',</span> <span class="pre">'P-4n2':</span> <span class="pre">'P-4n2',</span> <span class="pre">'P-6':</span> <span class="pre">'P-6',</span> <span class="pre">'P-62c':</span> <span class="pre">'P-62c',</span> <span class="pre">'P-62m':</span> <span class="pre">'P-62m',</span> <span class="pre">'P-6c2':</span> <span class="pre">'P-6c2',</span> <span class="pre">'P-6m2':</span> <span class="pre">'P-6m2',</span> <span class="pre">'P1':</span> <span class="pre">'P1',</span> <span class="pre">'P12/c1':</span> <span class="pre">'P12/c1',</span> <span class="pre">'P12/m1':</span> <span class="pre">'P12/m1',</span> <span class="pre">'P121':</span> <span class="pre">'P121',</span> <span class="pre">'P12_1/c1':</span> <span class="pre">'P12_1/c1',</span> <span class="pre">'P12_1/m1':</span> <span class="pre">'P12_1/m1',</span> <span class="pre">'P12_11':</span> <span class="pre">'P12_11',</span> <span class="pre">'P1c1':</span> <span class="pre">'P1c1',</span> <span class="pre">'P1m1':</span> <span class="pre">'P1m1',</span> <span class="pre">'P2/b2/a2/n':</span> <span class="pre">'Pban',</span> <span class="pre">'P2/b2_1/c2_1/m':</span> <span class="pre">'Pbcm',</span> <span class="pre">'P2/c2/c2/m':</span> <span class="pre">'Pccm',</span> <span class="pre">'P2/m-3':</span> <span class="pre">'Pm-3',</span> <span class="pre">'P2/m2/m2/m':</span> <span class="pre">'Pmmm',</span> <span class="pre">'P2/m2/n2_1/a':</span> <span class="pre">'Pmna',</span> <span class="pre">'P2/n-3':</span> <span class="pre">'Pn-3',</span> <span class="pre">'P2/n2/n2/n':</span> <span class="pre">'Pnnn',</span> <span class="pre">'P2/n2_1/n2/a':</span> <span class="pre">'Pnna',</span> <span class="pre">'P222':</span> <span class="pre">'P222',</span> <span class="pre">'P222_1':</span> <span class="pre">'P222_1',</span> <span class="pre">'P23':</span> <span class="pre">'P23',</span> <span class="pre">'P2_1/a-3':</span> <span class="pre">'Pa-3',</span> <span class="pre">'P2_1/b2/c2_1/n':</span> <span class="pre">'Pbcn',</span> <span class="pre">'P2_1/b2_1/a2/m':</span> <span class="pre">'Pbam',</span> <span class="pre">'P2_1/b2_1/c2_1/a':</span> <span class="pre">'Pbca',</span> <span class="pre">'P2_1/c2/c2/a':</span> <span class="pre">'Pcca',</span> <span class="pre">'P2_1/c2_1/c2/n':</span> <span class="pre">'Pccn',</span> <span class="pre">'P2_1/m2/m2/a':</span> <span class="pre">'Pmma',</span> <span class="pre">'P2_1/m2_1/m2/n':</span> <span class="pre">'Pmmn',</span> <span class="pre">'P2_1/n2_1/m2_1/a':</span> <span class="pre">'Pnma',</span> <span class="pre">'P2_1/n2_1/n2/m':</span> <span class="pre">'Pnnm',</span> <span class="pre">'P2_12_12':</span> <span class="pre">'P2_12_12',</span> <span class="pre">'P2_12_12_1':</span> <span class="pre">'P2_12_12_1',</span> <span class="pre">'P2_13':</span> <span class="pre">'P2_13',</span> <span class="pre">'P3':</span> <span class="pre">'P3',</span> <span class="pre">'P312':</span> <span class="pre">'P312',</span> <span class="pre">'P31c':</span> <span class="pre">'P31c',</span> <span class="pre">'P31m':</span> <span class="pre">'P31m',</span> <span class="pre">'P321':</span> <span class="pre">'P321',</span> <span class="pre">'P3_1':</span> <span class="pre">'P3_1',</span> <span class="pre">'P3_112':</span> <span class="pre">'P3_112',</span> <span class="pre">'P3_121':</span> <span class="pre">'P3_121',</span> <span class="pre">'P3_2':</span> <span class="pre">'P3_2',</span> <span class="pre">'P3_212':</span> <span class="pre">'P3_212',</span> <span class="pre">'P3_221':</span> <span class="pre">'P3_221',</span> <span class="pre">'P3c1':</span> <span class="pre">'P3c1',</span> <span class="pre">'P3m1':</span> <span class="pre">'P3m1',</span> <span class="pre">'P4':</span> <span class="pre">'P4',</span> <span class="pre">'P4/m':</span> <span class="pre">'P4/m',</span> <span class="pre">'P4/m-32/m':</span> <span class="pre">'Pm-3m',</span> <span class="pre">'P4/m2/c2/c':</span> <span class="pre">'P4/mcc',</span> <span class="pre">'P4/m2/m2/m':</span> <span class="pre">'P4/mmm',</span> <span class="pre">'P4/m2_1/b2/m':</span> <span class="pre">'P4/mbm',</span> <span class="pre">'P4/m2_1/n2/c':</span> <span class="pre">'P4/mnc',</span> <span class="pre">'P4/n':</span> <span class="pre">'P4/n',</span> <span class="pre">'P4/n-32/n':</span> <span class="pre">'Pn-3n',</span> <span class="pre">'P4/n2/b2/m':</span> <span class="pre">'P4/nbm',</span> <span class="pre">'P4/n2/n2/c':</span> <span class="pre">'P4/nnc',</span> <span class="pre">'P4/n2_1/c2/c':</span> <span class="pre">'P4/ncc',</span> <span class="pre">'P4/n2_1/m2/m':</span> <span class="pre">'P4/nmm',</span> <span class="pre">'P422':</span> <span class="pre">'P422',</span> <span class="pre">'P42_12':</span> <span class="pre">'P42_12',</span> <span class="pre">'P432':</span> <span class="pre">'P432',</span> <span class="pre">'P4_1':</span> <span class="pre">'P4_1',</span> <span class="pre">'P4_122':</span> <span class="pre">'P4_122',</span> <span class="pre">'P4_12_12':</span> <span class="pre">'P4_12_12',</span> <span class="pre">'P4_132':</span> <span class="pre">'P4_132',</span> <span class="pre">'P4_2':</span> <span class="pre">'P4_2',</span> <span class="pre">'P4_2/m':</span> <span class="pre">'P4_2/m',</span> <span class="pre">'P4_2/m-32/n':</span> <span class="pre">'Pm-3n',</span> <span class="pre">'P4_2/m2/c2/m':</span> <span class="pre">'P4_2/mcm',</span> <span class="pre">'P4_2/m2/m2/c':</span> <span class="pre">'P4_2/mmc',</span> <span class="pre">'P4_2/m2_1/b2/c':</span> <span class="pre">'P4_2/mbc',</span> <span class="pre">'P4_2/m2_1/n2/m':</span> <span class="pre">'P4_2/mnm',</span> <span class="pre">'P4_2/n':</span> <span class="pre">'P4_2/n',</span> <span class="pre">'P4_2/n-32/m':</span> <span class="pre">'Pn-3m',</span> <span class="pre">'P4_2/n2/b2/c':</span> <span class="pre">'P4_2/nbc',</span> <span class="pre">'P4_2/n2/n2/m':</span> <span class="pre">'P4_2/nnm',</span> <span class="pre">'P4_2/n2_1/c2/m':</span> <span class="pre">'P4_2/ncm',</span> <span class="pre">'P4_2/n2_1/m2/c':</span> <span class="pre">'P4_2/nmc',</span> <span class="pre">'P4_222':</span> <span class="pre">'P4_222',</span> <span class="pre">'P4_22_12':</span> <span class="pre">'P4_22_12',</span> <span class="pre">'P4_232':</span> <span class="pre">'P4_232',</span> <span class="pre">'P4_2bc':</span> <span class="pre">'P4_2bc',</span> <span class="pre">'P4_2cm':</span> <span class="pre">'P4_2cm',</span> <span class="pre">'P4_2mc':</span> <span class="pre">'P4_2mc',</span> <span class="pre">'P4_2nm':</span> <span class="pre">'P4_2nm',</span> <span class="pre">'P4_3':</span> <span class="pre">'P4_3',</span> <span class="pre">'P4_322':</span> <span class="pre">'P4_322',</span> <span class="pre">'P4_32_12':</span> <span class="pre">'P4_32_12',</span> <span class="pre">'P4_332':</span> <span class="pre">'P4_332',</span> <span class="pre">'P4bm':</span> <span class="pre">'P4bm',</span> <span class="pre">'P4cc':</span> <span class="pre">'P4cc',</span> <span class="pre">'P4mm':</span> <span class="pre">'P4mm',</span> <span class="pre">'P4nc':</span> <span class="pre">'P4nc',</span> <span class="pre">'P6':</span> <span class="pre">'P6',</span> <span class="pre">'P6/m':</span> <span class="pre">'P6/m',</span> <span class="pre">'P6/m2/c2/c':</span> <span class="pre">'P6/mcc',</span> <span class="pre">'P6/m2/m2/m':</span> <span class="pre">'P6/mmm',</span> <span class="pre">'P622':</span> <span class="pre">'P622',</span> <span class="pre">'P6_1':</span> <span class="pre">'P6_1',</span> <span class="pre">'P6_122':</span> <span class="pre">'P6_122',</span> <span class="pre">'P6_2':</span> <span class="pre">'P6_2',</span> <span class="pre">'P6_222':</span> <span class="pre">'P6_222',</span> <span class="pre">'P6_3':</span> <span class="pre">'P6_3',</span> <span class="pre">'P6_3/m':</span> <span class="pre">'P6_3/m',</span> <span class="pre">'P6_3/m2/c2/m':</span> <span class="pre">'P6_3/mcm',</span> <span class="pre">'P6_3/m2/m2/c':</span> <span class="pre">'P6_3/mmc',</span> <span class="pre">'P6_322':</span> <span class="pre">'P6_322',</span> <span class="pre">'P6_3cm':</span> <span class="pre">'P6_3cm',</span> <span class="pre">'P6_3mc':</span> <span class="pre">'P6_3mc',</span> <span class="pre">'P6_4':</span> <span class="pre">'P6_4',</span> <span class="pre">'P6_422':</span> <span class="pre">'P6_422',</span> <span class="pre">'P6_5':</span> <span class="pre">'P6_5',</span> <span class="pre">'P6_522':</span> <span class="pre">'P6_522',</span> <span class="pre">'P6cc':</span> <span class="pre">'P6cc',</span> <span class="pre">'P6mm':</span> <span class="pre">'P6mm',</span> <span class="pre">'Pba2':</span> <span class="pre">'Pba2',</span> <span class="pre">'Pca2_1':</span> <span class="pre">'Pca2_1',</span> <span class="pre">'Pcc2':</span> <span class="pre">'Pcc2',</span> <span class="pre">'Pma2':</span> <span class="pre">'Pma2',</span> <span class="pre">'Pmc2_1':</span> <span class="pre">'Pmc2_1',</span> <span class="pre">'Pmm2':</span> <span class="pre">'Pmm2',</span> <span class="pre">'Pmn2_1':</span> <span class="pre">'Pmn2_1',</span> <span class="pre">'Pna2_1':</span> <span class="pre">'Pna2_1',</span> <span class="pre">'Pnc2':</span> <span class="pre">'Pnc2',</span> <span class="pre">'Pnn2':</span> <span class="pre">'Pnn2',</span> <span class="pre">'R-3':</span> <span class="pre">'R-3',</span> <span class="pre">'R-32/c':</span> <span class="pre">'R-3c',</span> <span class="pre">'R-32/m':</span> <span class="pre">'R-3m',</span> <span class="pre">'R3':</span> <span class="pre">'R3',</span> <span class="pre">'R32':</span> <span class="pre">'R32',</span> <span class="pre">'R3c':</span> <span class="pre">'R3c',</span> <span class="pre">'R3m':</span> <span class="pre">'R3m'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.full_sg_mapping" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.gen_matrices">
-<span class="sig-name descname"><span class="pre">gen_matrices</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'a':</span> <span class="pre">[[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'b':</span> <span class="pre">[[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'c':</span> <span class="pre">[[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'d':</span> <span class="pre">[[0,</span> <span class="pre">0,</span> <span class="pre">1],</span> <span class="pre">[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">1,</span> <span class="pre">0]],</span> <span class="pre">'e':</span> <span class="pre">[[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'f':</span> <span class="pre">[[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'g':</span> <span class="pre">[[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'h':</span> <span class="pre">[[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'i':</span> <span class="pre">[[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'j':</span> <span class="pre">[[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'k':</span> <span class="pre">[[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'l':</span> <span class="pre">[[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'m':</span> <span class="pre">[[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'n':</span> <span class="pre">[[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[1,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]]}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.gen_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gen_matrices</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'a':</span> <span class="pre">[[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'b':</span> <span class="pre">[[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'c':</span> <span class="pre">[[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'d':</span> <span class="pre">[[0,</span> <span class="pre">0,</span> <span class="pre">1],</span> <span class="pre">[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">1,</span> <span class="pre">0]],</span> <span class="pre">'e':</span> <span class="pre">[[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'f':</span> <span class="pre">[[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'g':</span> <span class="pre">[[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'h':</span> <span class="pre">[[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'i':</span> <span class="pre">[[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'j':</span> <span class="pre">[[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'k':</span> <span class="pre">[[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'l':</span> <span class="pre">[[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]],</span> <span class="pre">'m':</span> <span class="pre">[[0,</span> <span class="pre">1,</span> <span class="pre">0],</span> <span class="pre">[-1,</span> <span class="pre">0,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">-1]],</span> <span class="pre">'n':</span> <span class="pre">[[0,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[1,</span> <span class="pre">-1,</span> <span class="pre">0],</span> <span class="pre">[0,</span> <span class="pre">0,</span> <span class="pre">1]]}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.gen_matrices" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.get_orbit">
-<span class="sig-name descname"><span class="pre">get_orbit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L428-L446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.get_orbit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orbit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L428-L446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.get_orbit" title="Link to this definition"></a></dt>
 <dd><p>Get the orbit for a point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1373,7 +1375,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.get_orbit_and_generators">
-<span class="sig-name descname"><span class="pre">get_orbit_and_generators</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L448-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.get_orbit_and_generators" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orbit_and_generators</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L448-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.get_orbit_and_generators" title="Link to this definition"></a></dt>
 <dd><p>Get the orbit and its generators for a point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1395,7 +1397,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.get_settings">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_settings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L380-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.get_settings" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_settings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L380-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.get_settings" title="Link to this definition"></a></dt>
 <dd><p>Get all the settings for a particular international symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1415,7 +1417,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.is_compatible">
-<span class="sig-name descname"><span class="pre">is_compatible</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L473-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.is_compatible" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_compatible</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L473-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.is_compatible" title="Link to this definition"></a></dt>
 <dd><p>Check whether a particular lattice is compatible with the
 <em>conventional</em> unit cell.</p>
 <dl class="field-list simple">
@@ -1432,7 +1434,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.is_subgroup">
-<span class="sig-name descname"><span class="pre">is_subgroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supergroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L556-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.is_subgroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_subgroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supergroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L556-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.is_subgroup" title="Link to this definition"></a></dt>
 <dd><p>Check if space group is a subgroup of the supplied symmetry group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1449,7 +1451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.is_supergroup">
-<span class="sig-name descname"><span class="pre">is_supergroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subgroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L588-L597"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.is_supergroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_supergroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subgroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L588-L597"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.is_supergroup" title="Link to this definition"></a></dt>
 <dd><p>True if this space group is a supergroup of the supplied group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1466,24 +1468,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.op">
-<span class="sig-name descname"><span class="pre">op</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2ac</span> <span class="pre">2n</span> <span class="pre">(z,x,y+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Pnma',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Pnma',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2',</span> <span class="pre">'-x,-y,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y+1/2,z'],</span> <span class="pre">'number':</span> <span class="pre">62,</span> <span class="pre">'point_group':</span> <span class="pre">'mmm',</span> <span class="pre">'schoenflies':</span> <span class="pre">'D2h^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Pnma',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2',</span> <span class="pre">'-x,-y,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y+1/2,z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Pnma(c,a-1/4,b)'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.op" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">op</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'hall':</span> <span class="pre">'-P</span> <span class="pre">2ac</span> <span class="pre">2n</span> <span class="pre">(z,x,y+1/4)',</span> <span class="pre">'hermann_mauguin':</span> <span class="pre">'Pnma',</span> <span class="pre">'hermann_mauguin_u':</span> <span class="pre">'Pnma',</span> <span class="pre">'ncsym':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2',</span> <span class="pre">'-x,-y,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y+1/2,z'],</span> <span class="pre">'number':</span> <span class="pre">62,</span> <span class="pre">'point_group':</span> <span class="pre">'mmm',</span> <span class="pre">'schoenflies':</span> <span class="pre">'D2h^16',</span> <span class="pre">'short_h_m':</span> <span class="pre">'Pnma',</span> <span class="pre">'symops':</span> <span class="pre">['x,y,z',</span> <span class="pre">'-x+1/2,y+1/2,-z',</span> <span class="pre">'-x,-y,z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,-z+1/2',</span> <span class="pre">'-x,-y,-z+1/2',</span> <span class="pre">'x+1/2,-y+1/2,z+1/2',</span> <span class="pre">'x,y,-z',</span> <span class="pre">'-x+1/2,y+1/2,z'],</span> <span class="pre">'universal_h_m':</span> <span class="pre">'Pnma(c,a-1/4,b)'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.op" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.sg_encoding">
-<span class="sig-name descname"><span class="pre">sg_encoding</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Aba2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjDDO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Aea2',</span> <span class="pre">'int_number':</span> <span class="pre">41,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Abm2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjODO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Aem2',</span> <span class="pre">'int_number':</span> <span class="pre">39,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Aea2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjDDO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Aea2',</span> <span class="pre">'int_number':</span> <span class="pre">41,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Aem2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjODO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Aem2',</span> <span class="pre">'int_number':</span> <span class="pre">39,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Ama2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjDOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Ama2',</span> <span class="pre">'int_number':</span> <span class="pre">40,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Amm2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Amm2',</span> <span class="pre">'int_number':</span> <span class="pre">38,</span> <span class="pre">'order':</span> <span 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class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pbam':</span> <span class="pre">{'enc':</span> <span class="pre">'12bOOOcDDO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/b2_1/a2/m',</span> <span class="pre">'int_number':</span> <span class="pre">55,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pban':</span> <span class="pre">{'enc':</span> <span class="pre">'03bOOOcOOOhDDO1BBO',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/b2/a2/n',</span> <span class="pre">'int_number':</span> <span class="pre">50,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pbca':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDODcODD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/b2_1/c2_1/a',</span> <span class="pre">'int_number':</span> <span class="pre">61,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pbcm':</span> <span class="pre">{'enc':</span> <span class="pre">'12bOODcODD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/b2_1/c2_1/m',</span> <span class="pre">'int_number':</span> <span class="pre">57,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pbcn':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDDDcOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/b2/c2_1/n',</span> <span class="pre">'int_number':</span> <span class="pre">60,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pca2_1':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOODjDOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pca2_1',</span> <span class="pre">'int_number':</span> <span class="pre">29,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pcc2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pcc2',</span> <span class="pre">'int_number':</span> <span class="pre">27,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pcca':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDOOcOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/c2/c2/a',</span> <span class="pre">'int_number':</span> <span class="pre">54,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pccm':</span> <span class="pre">{'enc':</span> <span class="pre">'12bOOOcOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/c2/c2/m',</span> <span class="pre">'int_number':</span> <span class="pre">49,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pccn':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDDOcODD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/c2_1/c2/n',</span> <span class="pre">'int_number':</span> <span class="pre">56,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pm-3':</span> <span class="pre">{'enc':</span> <span class="pre">'13bOOOcOOOdOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/m-3',</span> <span class="pre">'int_number':</span> <span class="pre">200,</span> <span class="pre">'order':</span> <span class="pre">24,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3'},</span> <span class="pre">'Pm-3m':</span> <span class="pre">{'enc':</span> <span class="pre">'14bOOOcOOOdOOOeOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P4/m-32/m',</span> <span class="pre">'int_number':</span> <span class="pre">221,</span> <span class="pre">'order':</span> <span class="pre">48,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3m'},</span> <span class="pre">'Pm-3n':</span> <span class="pre">{'enc':</span> <span class="pre">'14bOOOcOOOdOOOeDDD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P4_2/m-32/n',</span> <span class="pre">'int_number':</span> <span class="pre">223,</span> <span class="pre">'order':</span> <span class="pre">48,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3m'},</span> <span class="pre">'Pma2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjDOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pma2',</span> <span class="pre">'int_number':</span> <span class="pre">28,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pmc2_1':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOODjOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pmc2_1',</span> <span class="pre">'int_number':</span> <span class="pre">26,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pmm2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pmm2',</span> <span class="pre">'int_number':</span> <span class="pre">25,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pmma':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDOOcOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/m2/m2/a',</span> <span class="pre">'int_number':</span> <span class="pre">51,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pmmm':</span> <span class="pre">{'enc':</span> <span class="pre">'12bOOOcOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/m2/m2/m',</span> <span class="pre">'int_number':</span> <span class="pre">47,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pmmn':</span> <span class="pre">{'enc':</span> <span class="pre">'03bOOOcDDOhDDO1BBO',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/m2_1/m2/n',</span> <span class="pre">'int_number':</span> <span class="pre">59,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pmn2_1':</span> <span class="pre">{'enc':</span> <span class="pre">'02bDODjDOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pmn2_1',</span> <span class="pre">'int_number':</span> <span class="pre">31,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pmna':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDODcDOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/m2/n2_1/a',</span> <span class="pre">'int_number':</span> <span class="pre">53,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pn-3':</span> <span class="pre">{'enc':</span> <span class="pre">'04bOOOcOOOdOOOhDDD1YYY',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/n-3',</span> <span class="pre">'int_number':</span> <span class="pre">201,</span> <span class="pre">'order':</span> <span class="pre">24,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3'},</span> <span class="pre">'Pn-3m':</span> <span class="pre">{'enc':</span> <span class="pre">'05bOOOcOOOdOOOeDDDhDDD1YYY',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P4_2/n-32/m',</span> <span class="pre">'int_number':</span> <span class="pre">224,</span> <span class="pre">'order':</span> <span class="pre">48,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3m'},</span> <span class="pre">'Pn-3n':</span> <span class="pre">{'enc':</span> <span class="pre">'05bOOOcOOOdOOOeOOOhDDD1YYY',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P4/n-32/n',</span> <span class="pre">'int_number':</span> <span class="pre">222,</span> <span class="pre">'order':</span> <span class="pre">48,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3m'},</span> <span class="pre">'Pna2_1':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOODjDDO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pna2_1',</span> <span class="pre">'int_number':</span> <span class="pre">33,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pnc2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjODD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pnc2',</span> <span class="pre">'int_number':</span> <span class="pre">30,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pnma':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDODcODO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/n2_1/m2_1/a',</span> <span class="pre">'int_number':</span> <span class="pre">62,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pnn2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjDDD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pnn2',</span> <span class="pre">'int_number':</span> <span class="pre">34,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pnna':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDOOcDDD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/n2_1/n2/a',</span> <span class="pre">'int_number':</span> <span class="pre">52,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pnnm':</span> <span class="pre">{'enc':</span> <span class="pre">'12bOOOcDDD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/n2_1/n2/m',</span> <span class="pre">'int_number':</span> <span class="pre">58,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pnnn':</span> <span class="pre">{'enc':</span> <span class="pre">'03bOOOcOOOhDDD1BBB',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/n2/n2/n',</span> <span class="pre">'int_number':</span> <span class="pre">48,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'R-3':</span> <span class="pre">{'enc':</span> <span class="pre">'12aECCnOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R-3',</span> <span class="pre">'int_number':</span> <span class="pre">148,</span> <span class="pre">'order':</span> <span class="pre">18,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3',</span> <span class="pre">'point_group':</span> <span class="pre">'-3'},</span> <span class="pre">'R-3c':</span> <span class="pre">{'enc':</span> <span class="pre">'13aECCnOOOeOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R-32/c',</span> <span class="pre">'int_number':</span> <span class="pre">167,</span> <span class="pre">'order':</span> <span class="pre">36,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'-3m'},</span> <span class="pre">'R-3m':</span> <span class="pre">{'enc':</span> <span class="pre">'13aECCnOOOeOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R-32/m',</span> <span class="pre">'int_number':</span> <span class="pre">166,</span> <span class="pre">'order':</span> <span class="pre">36,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'-3m'},</span> <span class="pre">'R3':</span> <span class="pre">{'enc':</span> <span class="pre">'02aECCnOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R3',</span> <span class="pre">'int_number':</span> <span class="pre">146,</span> <span class="pre">'order':</span> <span class="pre">9,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3',</span> <span class="pre">'point_group':</span> <span class="pre">'3'},</span> <span class="pre">'R32':</span> <span class="pre">{'enc':</span> <span class="pre">'03aECCnOOOeOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R32',</span> <span class="pre">'int_number':</span> <span class="pre">155,</span> <span class="pre">'order':</span> <span class="pre">18,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'32'},</span> <span class="pre">'R3c':</span> <span class="pre">{'enc':</span> <span class="pre">'03aECCnOOOkOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R3c',</span> <span class="pre">'int_number':</span> <span class="pre">161,</span> <span class="pre">'order':</span> <span class="pre">18,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'3m'},</span> <span class="pre">'R3m':</span> <span class="pre">{'enc':</span> <span class="pre">'03aECCnOOOkOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R3m',</span> <span class="pre">'int_number':</span> <span class="pre">160,</span> <span class="pre">'order':</span> <span class="pre">18,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'3m'}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.sg_encoding" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sg_encoding</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Aba2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjDDO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Aea2',</span> <span class="pre">'int_number':</span> <span class="pre">41,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Abm2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjODO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Aem2',</span> <span class="pre">'int_number':</span> <span class="pre">39,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Aea2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjDDO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Aea2',</span> <span class="pre">'int_number':</span> <span class="pre">41,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Aem2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjODO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Aem2',</span> <span class="pre">'int_number':</span> <span class="pre">39,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Ama2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjDOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Ama2',</span> <span class="pre">'int_number':</span> <span class="pre">40,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Amm2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aODDbOOOjOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Amm2',</span> <span class="pre">'int_number':</span> <span class="pre">38,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Ammm</span> <span class="pre">(Cmmm)',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'C12/c1':</span> <span class="pre">{'enc':</span> <span class="pre">'12aDDOcOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C12/c1',</span> <span class="pre">'int_number':</span> <span class="pre">15,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'C12/m1',</span> <span class="pre">'point_group':</span> <span class="pre">'2/m'},</span> <span class="pre">'C12/m1':</span> <span class="pre">{'enc':</span> <span class="pre">'12aDDOcOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C12/m1',</span> <span class="pre">'int_number':</span> <span class="pre">12,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'C12/m1',</span> <span class="pre">'point_group':</span> <span class="pre">'2/m'},</span> <span class="pre">'C121':</span> <span class="pre">{'enc':</span> <span class="pre">'02aDDOcOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C121',</span> <span class="pre">'int_number':</span> <span class="pre">5,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'C12/m1',</span> <span class="pre">'point_group':</span> <span class="pre">'2'},</span> <span class="pre">'C1c1':</span> <span class="pre">{'enc':</span> <span class="pre">'02aDDOjOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C1c1',</span> <span class="pre">'int_number':</span> <span class="pre">9,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'C12/m1',</span> <span class="pre">'point_group':</span> <span class="pre">'m'},</span> <span class="pre">'C1m1':</span> <span class="pre">{'enc':</span> <span class="pre">'02aDDOjOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C1m1',</span> <span class="pre">'int_number':</span> <span class="pre">8,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'C12/m1',</span> <span class="pre">'point_group':</span> <span class="pre">'m'},</span> <span class="pre">'C222':</span> <span class="pre">{'enc':</span> <span class="pre">'03aDDObOOOcOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C222',</span> <span class="pre">'int_number':</span> <span class="pre">21,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'222'},</span> <span class="pre">'C222_1':</span> <span class="pre">{'enc':</span> <span class="pre">'03aDDObOODcOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C222_1',</span> <span class="pre">'int_number':</span> <span class="pre">20,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'222'},</span> <span class="pre">'Ccc2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aDDObOOOjOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Ccc2',</span> <span class="pre">'int_number':</span> <span class="pre">37,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Ccca':</span> <span class="pre">{'enc':</span> <span class="pre">'04aDDObDDOcOOOhODD1OBB',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C2/c2/c2/e',</span> <span class="pre">'int_number':</span> <span class="pre">68,</span> <span class="pre">'order':</span> <span class="pre">16,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Ccce':</span> <span class="pre">{'enc':</span> <span class="pre">'04aDDObDDOcOOOhODD1OBB',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C2/c2/c2/e',</span> <span class="pre">'int_number':</span> <span class="pre">68,</span> <span class="pre">'order':</span> <span class="pre">16,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Cccm':</span> <span class="pre">{'enc':</span> <span class="pre">'13aDDObOOOcOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C2/c2/c2/m',</span> <span class="pre">'int_number':</span> <span class="pre">66,</span> <span class="pre">'order':</span> <span class="pre">16,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Cmc2_1':</span> <span class="pre">{'enc':</span> <span class="pre">'03aDDObOODjOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Cmc2_1',</span> <span class="pre">'int_number':</span> <span class="pre">36,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Cmce':</span> <span class="pre">{'enc':</span> <span class="pre">'13aDDObODDcODD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C2/m2/c2_1/e',</span> <span class="pre">'int_number':</span> <span class="pre">64,</span> <span class="pre">'order':</span> <span class="pre">16,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Cmcm':</span> <span class="pre">{'enc':</span> <span class="pre">'13aDDObOODcOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C2/m2/c2_1/m',</span> <span class="pre">'int_number':</span> <span class="pre">63,</span> <span class="pre">'order':</span> <span class="pre">16,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Cmm2':</span> <span class="pre">{'enc':</span> <span class="pre">'03aDDObOOOjOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Cmm2',</span> <span class="pre">'int_number':</span> <span class="pre">35,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Cmma':</span> <span class="pre">{'enc':</span> <span class="pre">'13aDDObODOcODO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C2/m2/m2/e',</span> <span class="pre">'int_number':</span> <span class="pre">67,</span> <span class="pre">'order':</span> <span class="pre">16,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Cmme':</span> <span class="pre">{'enc':</span> <span class="pre">'13aDDObODOcODO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C2/m2/m2/e',</span> <span class="pre">'int_number':</span> <span class="pre">67,</span> <span class="pre">'order':</span> <span class="pre">16,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Cmmm':</span> <span class="pre">{'enc':</span> <span class="pre">'13aDDObOOOcOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'C2/m2/m2/m',</span> <span class="pre">'int_number':</span> <span class="pre">65,</span> <span class="pre">'order':</span> <span class="pre">16,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Cmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'F-43c':</span> <span class="pre">{'enc':</span> <span class="pre">'06aODDaDODbOOOcOOOdOOOlDDD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F-43c',</span> <span class="pre">'int_number':</span> <span class="pre">219,</span> <span class="pre">'order':</span> <span class="pre">96,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'-43m'},</span> <span class="pre">'F-43m':</span> <span class="pre">{'enc':</span> <span class="pre">'06aODDaDODbOOOcOOOdOOOlOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F-43m',</span> <span class="pre">'int_number':</span> <span class="pre">216,</span> <span class="pre">'order':</span> <span class="pre">96,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'-43m'},</span> <span class="pre">'F222':</span> <span class="pre">{'enc':</span> <span class="pre">'04aODDaDODbOOOcOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F222',</span> <span class="pre">'int_number':</span> <span class="pre">22,</span> <span class="pre">'order':</span> <span class="pre">16,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'222'},</span> <span class="pre">'F23':</span> <span class="pre">{'enc':</span> <span class="pre">'05aODDaDODbOOOcOOOdOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F23',</span> <span class="pre">'int_number':</span> <span class="pre">196,</span> <span class="pre">'order':</span> <span class="pre">48,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fm-3',</span> <span class="pre">'point_group':</span> <span class="pre">'23'},</span> <span class="pre">'F432':</span> <span class="pre">{'enc':</span> <span class="pre">'06aODDaDODbOOOcOOOdOOOeOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F432',</span> <span class="pre">'int_number':</span> <span class="pre">209,</span> <span class="pre">'order':</span> <span class="pre">96,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'432'},</span> <span class="pre">'F4_132':</span> <span class="pre">{'enc':</span> <span class="pre">'06aODDaDODbODDcDDOdOOOeFBF0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F4_132',</span> <span class="pre">'int_number':</span> <span class="pre">210,</span> <span class="pre">'order':</span> <span class="pre">96,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'432'},</span> <span class="pre">'Fd-3':</span> <span class="pre">{'enc':</span> <span class="pre">'06aODDaDODbOOOcOOOdOOOhBBB1ZZZ',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F2/d-3',</span> <span class="pre">'int_number':</span> <span class="pre">203,</span> <span class="pre">'order':</span> <span class="pre">96,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fm-3',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3'},</span> <span class="pre">'Fd-3c':</span> <span class="pre">{'enc':</span> <span class="pre">'07aODDaDODbODDcDDOdOOOeFBFhFFF1XXX',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F4_1/d-32/c',</span> <span class="pre">'int_number':</span> <span class="pre">228,</span> <span class="pre">'order':</span> <span class="pre">192,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3m'},</span> <span class="pre">'Fd-3m':</span> <span class="pre">{'enc':</span> <span class="pre">'07aODDaDODbODDcDDOdOOOeFBFhBBB1ZZZ',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F4_1/d-32/m',</span> <span class="pre">'int_number':</span> <span class="pre">227,</span> <span class="pre">'order':</span> <span class="pre">192,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3m'},</span> <span class="pre">'Fdd2':</span> <span class="pre">{'enc':</span> <span class="pre">'04aODDaDODbOOOjBBB0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Fdd2',</span> <span class="pre">'int_number':</span> <span class="pre">43,</span> <span class="pre">'order':</span> <span class="pre">16,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Fddd':</span> <span class="pre">{'enc':</span> <span class="pre">'05aODDaDODbOOOcOOOhBBB1ZZZ',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F2/d2/d2/d',</span> <span class="pre">'int_number':</span> <span class="pre">70,</span> <span class="pre">'order':</span> <span class="pre">32,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Fm-3':</span> <span class="pre">{'enc':</span> <span class="pre">'15aODDaDODbOOOcOOOdOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F2/m-3',</span> <span class="pre">'int_number':</span> <span class="pre">202,</span> <span class="pre">'order':</span> <span class="pre">96,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fm-3',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3'},</span> <span class="pre">'Fm-3c':</span> <span class="pre">{'enc':</span> <span class="pre">'16aODDaDODbOOOcOOOdOOOeDDD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'F4/m-32/c',</span> <span class="pre">'int_number':</span> <span class="pre">226,</span> <span class="pre">'order':</span> <span class="pre">192,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Fm-3m',</span> 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class="pre">'patterson_symmetry':</span> <span class="pre">'P6/mmm',</span> <span class="pre">'point_group':</span> <span class="pre">'622'},</span> <span class="pre">'P6cc':</span> <span class="pre">{'enc':</span> <span class="pre">'03nOOObOOOkOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P6cc',</span> <span class="pre">'int_number':</span> <span class="pre">184,</span> <span class="pre">'order':</span> <span class="pre">12,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'P6/mmm',</span> <span class="pre">'point_group':</span> <span class="pre">'6mm'},</span> <span class="pre">'P6mm':</span> <span class="pre">{'enc':</span> <span class="pre">'03nOOObOOOkOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P6mm',</span> <span class="pre">'int_number':</span> <span class="pre">183,</span> <span class="pre">'order':</span> <span class="pre">12,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'P6/mmm',</span> <span class="pre">'point_group':</span> <span class="pre">'6mm'},</span> <span class="pre">'Pa-3':</span> <span class="pre">{'enc':</span> <span class="pre">'13bDODcODDdOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/a-3',</span> <span class="pre">'int_number':</span> <span class="pre">205,</span> <span class="pre">'order':</span> <span class="pre">24,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3'},</span> <span class="pre">'Pba2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjDDO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pba2',</span> <span class="pre">'int_number':</span> <span class="pre">32,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pbam':</span> <span class="pre">{'enc':</span> <span class="pre">'12bOOOcDDO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/b2_1/a2/m',</span> <span class="pre">'int_number':</span> <span class="pre">55,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pban':</span> <span class="pre">{'enc':</span> <span class="pre">'03bOOOcOOOhDDO1BBO',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/b2/a2/n',</span> <span class="pre">'int_number':</span> <span class="pre">50,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pbca':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDODcODD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/b2_1/c2_1/a',</span> <span class="pre">'int_number':</span> <span class="pre">61,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pbcm':</span> <span class="pre">{'enc':</span> <span class="pre">'12bOODcODD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/b2_1/c2_1/m',</span> <span class="pre">'int_number':</span> <span class="pre">57,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pbcn':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDDDcOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/b2/c2_1/n',</span> <span class="pre">'int_number':</span> <span class="pre">60,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pca2_1':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOODjDOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pca2_1',</span> <span class="pre">'int_number':</span> <span class="pre">29,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pcc2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pcc2',</span> <span class="pre">'int_number':</span> <span class="pre">27,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pcca':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDOOcOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/c2/c2/a',</span> <span class="pre">'int_number':</span> <span class="pre">54,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pccm':</span> <span class="pre">{'enc':</span> <span class="pre">'12bOOOcOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/c2/c2/m',</span> <span class="pre">'int_number':</span> <span class="pre">49,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pccn':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDDOcODD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/c2_1/c2/n',</span> <span class="pre">'int_number':</span> <span class="pre">56,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pm-3':</span> <span class="pre">{'enc':</span> <span class="pre">'13bOOOcOOOdOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/m-3',</span> <span class="pre">'int_number':</span> <span class="pre">200,</span> <span class="pre">'order':</span> <span class="pre">24,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3'},</span> <span class="pre">'Pm-3m':</span> <span class="pre">{'enc':</span> <span class="pre">'14bOOOcOOOdOOOeOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P4/m-32/m',</span> <span class="pre">'int_number':</span> <span class="pre">221,</span> <span class="pre">'order':</span> <span class="pre">48,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3m'},</span> <span class="pre">'Pm-3n':</span> <span class="pre">{'enc':</span> <span class="pre">'14bOOOcOOOdOOOeDDD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P4_2/m-32/n',</span> <span class="pre">'int_number':</span> <span class="pre">223,</span> <span class="pre">'order':</span> <span class="pre">48,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3m'},</span> <span class="pre">'Pma2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjDOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pma2',</span> <span class="pre">'int_number':</span> <span class="pre">28,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pmc2_1':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOODjOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pmc2_1',</span> <span class="pre">'int_number':</span> <span class="pre">26,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pmm2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pmm2',</span> <span class="pre">'int_number':</span> <span class="pre">25,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pmma':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDOOcOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/m2/m2/a',</span> <span class="pre">'int_number':</span> <span class="pre">51,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pmmm':</span> <span class="pre">{'enc':</span> <span class="pre">'12bOOOcOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/m2/m2/m',</span> <span class="pre">'int_number':</span> <span class="pre">47,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pmmn':</span> <span class="pre">{'enc':</span> <span class="pre">'03bOOOcDDOhDDO1BBO',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/m2_1/m2/n',</span> <span class="pre">'int_number':</span> <span class="pre">59,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pmn2_1':</span> <span class="pre">{'enc':</span> <span class="pre">'02bDODjDOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pmn2_1',</span> <span class="pre">'int_number':</span> <span class="pre">31,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pmna':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDODcDOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/m2/n2_1/a',</span> <span class="pre">'int_number':</span> <span class="pre">53,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pn-3':</span> <span class="pre">{'enc':</span> <span class="pre">'04bOOOcOOOdOOOhDDD1YYY',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/n-3',</span> <span class="pre">'int_number':</span> <span class="pre">201,</span> <span class="pre">'order':</span> <span class="pre">24,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3'},</span> <span class="pre">'Pn-3m':</span> <span class="pre">{'enc':</span> <span class="pre">'05bOOOcOOOdOOOeDDDhDDD1YYY',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P4_2/n-32/m',</span> <span class="pre">'int_number':</span> <span class="pre">224,</span> <span class="pre">'order':</span> <span class="pre">48,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3m'},</span> <span class="pre">'Pn-3n':</span> <span class="pre">{'enc':</span> <span class="pre">'05bOOOcOOOdOOOeOOOhDDD1YYY',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P4/n-32/n',</span> <span class="pre">'int_number':</span> <span class="pre">222,</span> <span class="pre">'order':</span> <span class="pre">48,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pm-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'m-3m'},</span> <span class="pre">'Pna2_1':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOODjDDO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pna2_1',</span> <span class="pre">'int_number':</span> <span class="pre">33,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pnc2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjODD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pnc2',</span> <span class="pre">'int_number':</span> <span class="pre">30,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pnma':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDODcODO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/n2_1/m2_1/a',</span> <span class="pre">'int_number':</span> <span class="pre">62,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pnn2':</span> <span class="pre">{'enc':</span> <span class="pre">'02bOOOjDDD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'Pnn2',</span> <span class="pre">'int_number':</span> <span class="pre">34,</span> <span class="pre">'order':</span> <span class="pre">4,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mm2'},</span> <span class="pre">'Pnna':</span> <span class="pre">{'enc':</span> <span class="pre">'12bDOOcDDD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/n2_1/n2/a',</span> <span class="pre">'int_number':</span> <span class="pre">52,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pnnm':</span> <span class="pre">{'enc':</span> <span class="pre">'12bOOOcDDD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2_1/n2_1/n2/m',</span> <span class="pre">'int_number':</span> <span class="pre">58,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'Pnnn':</span> <span class="pre">{'enc':</span> <span class="pre">'03bOOOcOOOhDDD1BBB',</span> <span class="pre">'full_symbol':</span> <span class="pre">'P2/n2/n2/n',</span> <span class="pre">'int_number':</span> <span class="pre">48,</span> <span class="pre">'order':</span> <span class="pre">8,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'Pmmm',</span> <span class="pre">'point_group':</span> <span class="pre">'mmm'},</span> <span class="pre">'R-3':</span> <span class="pre">{'enc':</span> <span class="pre">'12aECCnOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R-3',</span> <span class="pre">'int_number':</span> <span class="pre">148,</span> <span class="pre">'order':</span> <span class="pre">18,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3',</span> <span class="pre">'point_group':</span> <span class="pre">'-3'},</span> <span class="pre">'R-3c':</span> <span class="pre">{'enc':</span> <span class="pre">'13aECCnOOOeOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R-32/c',</span> <span class="pre">'int_number':</span> <span class="pre">167,</span> <span class="pre">'order':</span> <span class="pre">36,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'-3m'},</span> <span class="pre">'R-3m':</span> <span class="pre">{'enc':</span> <span class="pre">'13aECCnOOOeOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R-32/m',</span> <span class="pre">'int_number':</span> <span class="pre">166,</span> <span class="pre">'order':</span> <span class="pre">36,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'-3m'},</span> <span class="pre">'R3':</span> <span class="pre">{'enc':</span> <span class="pre">'02aECCnOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R3',</span> <span class="pre">'int_number':</span> <span class="pre">146,</span> <span class="pre">'order':</span> <span class="pre">9,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3',</span> <span class="pre">'point_group':</span> <span class="pre">'3'},</span> <span class="pre">'R32':</span> <span class="pre">{'enc':</span> <span class="pre">'03aECCnOOOeOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R32',</span> <span class="pre">'int_number':</span> <span class="pre">155,</span> <span class="pre">'order':</span> <span class="pre">18,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'32'},</span> <span class="pre">'R3c':</span> <span class="pre">{'enc':</span> <span class="pre">'03aECCnOOOkOOD0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R3c',</span> <span class="pre">'int_number':</span> <span class="pre">161,</span> <span class="pre">'order':</span> <span class="pre">18,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'3m'},</span> <span class="pre">'R3m':</span> <span class="pre">{'enc':</span> <span class="pre">'03aECCnOOOkOOO0',</span> <span class="pre">'full_symbol':</span> <span class="pre">'R3m',</span> <span class="pre">'int_number':</span> <span class="pre">160,</span> <span class="pre">'order':</span> <span class="pre">18,</span> <span class="pre">'patterson_symmetry':</span> <span class="pre">'R-3m',</span> <span class="pre">'point_group':</span> <span class="pre">'3m'}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.sg_encoding" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.symmetry_ops">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.symmetry_ops" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.symmetry_ops" title="Link to this definition"></a></dt>
 <dd><p>Full set of symmetry operations as matrices. Lazily initialized as
 generation sometimes takes a bit of time.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L630-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L630-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A pretty string representation of the space group.</p>
@@ -1496,19 +1498,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.translations">
-<span class="sig-name descname"><span class="pre">translations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Fraction</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'A':</span> <span class="pre">Fraction(1,</span> <span class="pre">6),</span> <span class="pre">'B':</span> <span class="pre">Fraction(1,</span> <span class="pre">4),</span> <span class="pre">'C':</span> <span class="pre">Fraction(1,</span> <span class="pre">3),</span> <span class="pre">'D':</span> <span class="pre">Fraction(1,</span> <span class="pre">2),</span> <span class="pre">'E':</span> <span class="pre">Fraction(2,</span> <span class="pre">3),</span> <span class="pre">'F':</span> <span class="pre">Fraction(3,</span> <span class="pre">4),</span> <span class="pre">'G':</span> <span class="pre">Fraction(5,</span> <span class="pre">6),</span> <span class="pre">'O':</span> <span class="pre">Fraction(0,</span> <span class="pre">1),</span> <span class="pre">'X':</span> <span class="pre">Fraction(-3,</span> <span class="pre">8),</span> <span class="pre">'Y':</span> <span class="pre">Fraction(-1,</span> <span class="pre">4),</span> <span class="pre">'Z':</span> <span class="pre">Fraction(-1,</span> <span class="pre">8)}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.translations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">translations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Fraction</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'A':</span> <span class="pre">Fraction(1,</span> <span class="pre">6),</span> <span class="pre">'B':</span> <span class="pre">Fraction(1,</span> <span class="pre">4),</span> <span class="pre">'C':</span> <span class="pre">Fraction(1,</span> <span class="pre">3),</span> <span class="pre">'D':</span> <span class="pre">Fraction(1,</span> <span class="pre">2),</span> <span class="pre">'E':</span> <span class="pre">Fraction(2,</span> <span class="pre">3),</span> <span class="pre">'F':</span> <span class="pre">Fraction(3,</span> <span class="pre">4),</span> <span class="pre">'G':</span> <span class="pre">Fraction(5,</span> <span class="pre">6),</span> <span class="pre">'O':</span> <span class="pre">Fraction(0,</span> <span class="pre">1),</span> <span class="pre">'X':</span> <span class="pre">Fraction(-3,</span> <span class="pre">8),</span> <span class="pre">'Y':</span> <span class="pre">Fraction(-1,</span> <span class="pre">4),</span> <span class="pre">'Z':</span> <span class="pre">Fraction(-1,</span> <span class="pre">8)}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.translations" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SymmetryGroup">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryGroup</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L48-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryGroup</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L48-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class representing a symmetry group.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SymmetryGroup.is_subgroup">
-<span class="sig-name descname"><span class="pre">is_subgroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supergroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L80-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.is_subgroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_subgroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supergroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L80-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.is_subgroup" title="Link to this definition"></a></dt>
 <dd><p>True if this group is a subgroup of the supplied group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1525,7 +1527,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SymmetryGroup.is_supergroup">
-<span class="sig-name descname"><span class="pre">is_supergroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subgroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L92-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.is_supergroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_supergroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subgroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L92-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.is_supergroup" title="Link to this definition"></a></dt>
 <dd><p>True if this group is a supergroup of the supplied group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1542,14 +1544,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SymmetryGroup.symmetry_ops">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.symmetry_ops" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.symmetry_ops" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 List of symmetry operations associated with the group.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SymmetryGroup.to_latex_string">
-<span class="sig-name descname"><span class="pre">to_latex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L104-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.to_latex_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_latex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L104-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.to_latex_string" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A latex formatted group symbol with proper subscripts and overlines.</p>
@@ -1561,7 +1563,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.in_array_list">
-<span class="sig-name descname"><span class="pre">in_array_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">array_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L667-L685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.in_array_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">in_array_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">array_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L667-L685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.in_array_list" title="Link to this definition"></a></dt>
 <dd><p>Extremely efficient nd-array comparison using numpy’s broadcasting. This
 function checks if a particular array a, is present in a list of arrays.
 It works for arrays of any size, e.g. even matrix searches.</p>
@@ -1584,7 +1586,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.sg_symbol_from_int_number">
-<span class="sig-name descname"><span class="pre">sg_symbol_from_int_number</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hexagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/groups.py#L638-L664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.sg_symbol_from_int_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sg_symbol_from_int_number</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hexagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/groups.py#L638-L664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.sg_symbol_from_int_number" title="Link to this definition"></a></dt>
 <dd><p>Obtains a SpaceGroup name from its international number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1613,7 +1615,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for generating high-symmetry k-paths using different conventions.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L40-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L40-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>This is the base class for classes used to generate high-symmetry
 paths in reciprocal space (k-paths) for band structure calculations.</p>
@@ -1632,31 +1634,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase.get_kpoints">
-<span class="sig-name descname"><span class="pre">get_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L94-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.get_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L94-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.get_kpoints" title="Link to this definition"></a></dt>
 <dd><p>Get kpoints along the path in Cartesian coordinates together with the critical-point labels.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase.kpath">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpath</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.kpath" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpath</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.kpath" title="Link to this definition"></a></dt>
 <dd><p>The symmetry line path in reciprocal space.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.lattice" title="Link to this definition"></a></dt>
 <dd><p>The real space lattice.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase.rec_lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rec_lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.rec_lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rec_lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.rec_lattice" title="Link to this definition"></a></dt>
 <dd><p>The reciprocal space lattice.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.structure" title="Link to this definition"></a></dt>
 <dd><p>The input structure.</p>
 </dd></dl>
 
@@ -1664,7 +1666,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathLatimerMunro">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathLatimerMunro</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom_axis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L997-L2153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathLatimerMunro</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom_axis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L997-L2153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.kpath.KPathBase" title="pymatgen.symmetry.kpath.KPathBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">KPathBase</span></code></a></p>
 <p>This class looks for a path along high-symmetry lines in the
 Brillouin zone. It is based on the method outlined in:
@@ -1708,19 +1710,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathLatimerMunro.label_points">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L2115-L2147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.label_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L2115-L2147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.label_points" title="Link to this definition"></a></dt>
 <dd><p>Axes used in generating labels for Latimer-Munro convention.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathLatimerMunro.label_symbol">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L2149-L2153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.label_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L2149-L2153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.label_symbol" title="Link to this definition"></a></dt>
 <dd><p>Letters used in generating labels for the Latimer-Munro convention.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathLatimerMunro.mag_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mag_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.mag_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mag_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.mag_type" title="Link to this definition"></a></dt>
 <dd><p>The type of magnetic space group as a string. Current implementation does not
 distinguish between types 3 and 4, so return value is ‘3/4’. If has_magmoms is
 False, returns ‘0’.</p>
@@ -1730,7 +1732,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSeek">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathSeek</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system_is_tri</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L870-L994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSeek" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathSeek</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system_is_tri</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L870-L994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSeek" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.kpath.KPathBase" title="pymatgen.symmetry.kpath.KPathBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">KPathBase</span></code></a></p>
 <p>This class looks for a path along high-symmetry lines in the Brillouin zone. It is based on
 Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F., &amp; Tanaka, I. (2017). Band structure diagram paths
@@ -1756,7 +1758,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathSetyawanCurtarolo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L123-L867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathSetyawanCurtarolo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L123-L867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.kpath.KPathBase" title="pymatgen.symmetry.kpath.KPathBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">KPathBase</span></code></a></p>
 <p>This class looks for a path along high-symmetry lines in
 the Brillouin zone.
@@ -1787,157 +1789,157 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bcc">
-<span class="sig-name descname"><span class="pre">bcc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L317-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bcc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L317-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bcc" title="Link to this definition"></a></dt>
 <dd><p>BCC Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet1">
-<span class="sig-name descname"><span class="pre">bctet1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L347-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bctet1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L347-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet1" title="Link to this definition"></a></dt>
 <dd><p>BCT1 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet2">
-<span class="sig-name descname"><span class="pre">bctet2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L363-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bctet2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L363-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet2" title="Link to this definition"></a></dt>
 <dd><p>BCT2 Path.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.conventional">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">conventional</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.conventional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">conventional</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.conventional" title="Link to this definition"></a></dt>
 <dd><p>The conventional cell structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.cubic">
-<span class="sig-name descname"><span class="pre">cubic</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L288-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.cubic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cubic</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L288-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.cubic" title="Link to this definition"></a></dt>
 <dd><p>CUB Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.fcc">
-<span class="sig-name descname"><span class="pre">fcc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L300-L315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.fcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fcc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L300-L315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.fcc" title="Link to this definition"></a></dt>
 <dd><p>FCC Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.hex">
-<span class="sig-name descname"><span class="pre">hex</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L558-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.hex" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hex</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L558-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.hex" title="Link to this definition"></a></dt>
 <dd><p>HEX Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mcl">
-<span class="sig-name descname"><span class="pre">mcl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L621-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mcl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mcl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L621-L649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mcl" title="Link to this definition"></a></dt>
 <dd><p>MCL Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc1">
-<span class="sig-name descname"><span class="pre">mclc1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L651-L683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mclc1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L651-L683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc1" title="Link to this definition"></a></dt>
 <dd><p>MCLC1 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc2">
-<span class="sig-name descname"><span class="pre">mclc2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L685-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mclc2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L685-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc2" title="Link to this definition"></a></dt>
 <dd><p>MCLC2 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc3">
-<span class="sig-name descname"><span class="pre">mclc3</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L718-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mclc3</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L718-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc3" title="Link to this definition"></a></dt>
 <dd><p>MCLC3 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc4">
-<span class="sig-name descname"><span class="pre">mclc4</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L753-L786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mclc4</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L753-L786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc4" title="Link to this definition"></a></dt>
 <dd><p>MCLC4 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc5">
-<span class="sig-name descname"><span class="pre">mclc5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L788-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mclc5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L788-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc5" title="Link to this definition"></a></dt>
 <dd><p>MCLC5 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orc">
-<span class="sig-name descname"><span class="pre">orc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L397-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L397-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orc" title="Link to this definition"></a></dt>
 <dd><p>ORC Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcc">
-<span class="sig-name descname"><span class="pre">orcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L523-L556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L523-L556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcc" title="Link to this definition"></a></dt>
 <dd><p>ORCC Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf1">
-<span class="sig-name descname"><span class="pre">orcf1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L418-L441"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orcf1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L418-L441"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf1" title="Link to this definition"></a></dt>
 <dd><p>ORFC1 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf2">
-<span class="sig-name descname"><span class="pre">orcf2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L443-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orcf2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L443-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf2" title="Link to this definition"></a></dt>
 <dd><p>ORFC2 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf3">
-<span class="sig-name descname"><span class="pre">orcf3</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L471-L492"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orcf3</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L471-L492"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf3" title="Link to this definition"></a></dt>
 <dd><p>ORFC3 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orci">
-<span class="sig-name descname"><span class="pre">orci</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L494-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orci" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orci</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L494-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orci" title="Link to this definition"></a></dt>
 <dd><p>ORCI Path.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">prim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">prim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim" title="Link to this definition"></a></dt>
 <dd><p>The primitive cell structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim_rec">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">prim_rec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim_rec" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">prim_rec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim_rec" title="Link to this definition"></a></dt>
 <dd><p>The primitive reciprocal cell structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl1">
-<span class="sig-name descname"><span class="pre">rhl1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L576-L601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rhl1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L576-L601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl1" title="Link to this definition"></a></dt>
 <dd><p>RHL1 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl2">
-<span class="sig-name descname"><span class="pre">rhl2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L603-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rhl2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L603-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl2" title="Link to this definition"></a></dt>
 <dd><p>RHL2 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tet">
-<span class="sig-name descname"><span class="pre">tet</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L329-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tet" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tet</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L329-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tet" title="Link to this definition"></a></dt>
 <dd><p>TET Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tria">
-<span class="sig-name descname"><span class="pre">tria</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L827-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tria" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tria</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L827-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tria" title="Link to this definition"></a></dt>
 <dd><p>TRI1a Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.trib">
-<span class="sig-name descname"><span class="pre">trib</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/kpath.py#L848-L867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.trib" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">trib</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/kpath.py#L848-L867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.trib" title="Link to this definition"></a></dt>
 <dd><p>TRI1b Path.</p>
 </dd></dl>
 
@@ -1949,7 +1951,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Magnetic space groups.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.maggroups.MagneticSpaceGroup">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticSpaceGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/maggroups.py#L33-L547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticSpaceGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/maggroups.py#L33-L547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><code class="xref py py-class docutils literal notranslate"><span class="pre">SymmetryGroup</span></code></a></p>
 <p>Representation of a magnetic space group.</p>
 <p>Initialize a MagneticSpaceGroup from its Belov, Neronova and
@@ -2028,13 +2030,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.maggroups.MagneticSpaceGroup.crystal_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">crystal_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/maggroups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.crystal_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">crystal_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/maggroups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.crystal_system" title="Link to this definition"></a></dt>
 <dd><p>Crystal system, e.g. cubic, hexagonal, etc.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.maggroups.MagneticSpaceGroup.data_str">
-<span class="sig-name descname"><span class="pre">data_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">include_og</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/maggroups.py#L428-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.data_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">include_og</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/maggroups.py#L428-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.data_str" title="Link to this definition"></a></dt>
 <dd><p>Get description of all data, including information for OG setting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2045,7 +2047,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.maggroups.MagneticSpaceGroup.from_og">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_og</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/maggroups.py#L287-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.from_og" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_og</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/maggroups.py#L287-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.from_og" title="Link to this definition"></a></dt>
 <dd><p>Initialize from Opechowski and Guccione (OG) label or number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2056,7 +2058,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.maggroups.MagneticSpaceGroup.get_orbit">
-<span class="sig-name descname"><span class="pre">get_orbit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/maggroups.py#L365-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.get_orbit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orbit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/maggroups.py#L365-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.get_orbit" title="Link to this definition"></a></dt>
 <dd><p>Get the orbit for a point and its associated magnetic moment.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2079,7 +2081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.maggroups.MagneticSpaceGroup.is_compatible">
-<span class="sig-name descname"><span class="pre">is_compatible</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/maggroups.py#L390-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.is_compatible" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_compatible</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/maggroups.py#L390-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.is_compatible" title="Link to this definition"></a></dt>
 <dd><p>Check whether a particular lattice is compatible with the
 <em>conventional</em> unit cell.</p>
 <dl class="field-list simple">
@@ -2101,13 +2103,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.maggroups.MagneticSpaceGroup.sg_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sg_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/maggroups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.sg_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sg_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/maggroups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.sg_symbol" title="Link to this definition"></a></dt>
 <dd><p>Space group symbol.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.maggroups.MagneticSpaceGroup.symmetry_ops">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_ops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/maggroups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.symmetry_ops" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_ops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/maggroups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup.symmetry_ops" title="Link to this definition"></a></dt>
 <dd><p>Retrieve magnetic symmetry operations of the space group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2124,7 +2126,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes for non-standard space-group settings.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JonesFaithfulTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">P</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/settings.py#L29-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JonesFaithfulTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">P</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/settings.py#L29-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Transformation for space-groups defined in a non-standard setting.</p>
 <p>Transform between settings using matrix P and origin shift vector p,
@@ -2150,13 +2152,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Chapter 1.5, pp. 75-106.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.P">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">P</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.P" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">P</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.P" title="Link to this definition"></a></dt>
 <dd><p>Transformation matrix.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.from_origin_shift">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/settings.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.from_origin_shift" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/settings.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.from_origin_shift" title="Link to this definition"></a></dt>
 <dd><p>Construct SpaceGroupTransformation from its origin shift string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2170,7 +2172,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.from_transformation_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_transformation_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'a,b,c;0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/settings.py#L62-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.from_transformation_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_transformation_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'a,b,c;0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/settings.py#L62-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.from_transformation_str" title="Link to this definition"></a></dt>
 <dd><p>Construct SpaceGroupTransformation from its transformation string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2184,19 +2186,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>JonesFaithfulTransformation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.p">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">p</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.p" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">p</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.p" title="Link to this definition"></a></dt>
 <dd><p>Translation vector.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.parse_transformation_string">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transformation_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'a,b,c;0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/settings.py#L89-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.parse_transformation_string" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transformation_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'a,b,c;0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/settings.py#L89-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.parse_transformation_string" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>transformation_string</strong> (<em>str</em><em>, </em><em>optional</em>) – Defaults to “a,b,c;0,0,0”.</p>
@@ -2215,25 +2217,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_coords">
-<span class="sig-name descname"><span class="pre">transform_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/settings.py#L184-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/settings.py#L184-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_coords" title="Link to this definition"></a></dt>
 <dd><p>Takes a list of coordinates and transforms them.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_lattice">
-<span class="sig-name descname"><span class="pre">transform_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/settings.py#L193-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/settings.py#L193-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_lattice" title="Link to this definition"></a></dt>
 <dd><p>Transforms a lattice.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_symmop">
-<span class="sig-name descname"><span class="pre">transform_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/settings.py#L165-L182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_symmop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/settings.py#L165-L182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_symmop" title="Link to this definition"></a></dt>
 <dd><p>Takes a symmetry operation and transforms it.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transformation_string">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transformation_string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transformation_string" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transformation_string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transformation_string" title="Link to this definition"></a></dt>
 <dd><p>Transformation string.</p>
 </dd></dl>
 
@@ -2245,7 +2247,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Analysis of site symmetries.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.site_symmetries.get_shared_symmetry_operations">
-<span class="sig-name descname"><span class="pre">get_shared_symmetry_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/site_symmetries.py#L49-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.site_symmetries.get_shared_symmetry_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_shared_symmetry_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/site_symmetries.py#L49-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.site_symmetries.get_shared_symmetry_operations" title="Link to this definition"></a></dt>
 <dd><p>Get all the point group operations shared by a pair of atomic sites
 in the form [[point operations of site index 1],[],…,[]].</p>
 <dl class="field-list simple">
@@ -2264,7 +2266,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.site_symmetries.get_site_symmetries">
-<span class="sig-name descname"><span class="pre">get_site_symmetries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/site_symmetries.py#L16-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.site_symmetries.get_site_symmetries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_symmetries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/site_symmetries.py#L16-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.site_symmetries.get_site_symmetries" title="Link to this definition"></a></dt>
 <dd><p>Get all the point group operations centered on each atomic site
 in the form [[point operations of site index 1]…[[point operations of site index N]]].</p>
 <dl class="field-list simple">
@@ -2286,7 +2288,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements symmetry-related structure forms.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetrizedStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="pymatgen.symmetry.analyzer.SpacegroupOperations"><span class="pre">SpacegroupOperations</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_positions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wyckoff_letters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/structure.py#L20-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetrizedStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="pymatgen.symmetry.analyzer.SpacegroupOperations"><span class="pre">SpacegroupOperations</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_positions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wyckoff_letters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/structure.py#L20-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
 <p>This class represents a symmetrized structure, i.e. a structure
 where the spacegroup and symmetry operations are defined. This class is
@@ -2294,7 +2296,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure.equivalent_indices">
-<span class="sig-name descname"><span class="pre">equivalent_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/symmetry/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.equivalent_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">equivalent_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/symmetry/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.equivalent_indices" title="Link to this definition"></a></dt>
 <dd><p>A list of lists of indices of the sites in the structure that are
 considered equivalent based on the symmetry operations of the space group.</p>
 <dl class="field-list simple">
@@ -2316,19 +2318,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/structure.py#L126-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/structure.py#L126-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/structure.py#L70-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/structure.py#L70-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of the SymmetrizedStructure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure.find_equivalent_sites">
-<span class="sig-name descname"><span class="pre">find_equivalent_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/structure.py#L79-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.find_equivalent_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_equivalent_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/structure.py#L79-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.find_equivalent_sites" title="Link to this definition"></a></dt>
 <dd><p>Find all symmetrically equivalent sites for a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2348,7 +2350,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/structure.py#L136-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../symmetry/structure.py#L136-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
diff --git a/docs/pymatgen.transformations.html b/docs/pymatgen.transformations.html
index 6ad3bade5cb..3f75a7fa1f0 100644
--- a/docs/pymatgen.transformations.html
+++ b/docs/pymatgen.transformations.html
@@ -1,13 +1,15 @@
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-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.transformations package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.transformations package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.transformations.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
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-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
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@@ -36,7 +38,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -306,7 +308,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements more advanced transformations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AddAdsorbateTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adsorbate</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1638-L1718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AddAdsorbateTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adsorbate</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1638-L1718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Create adsorbate structures.</p>
 <p>Use AdsorbateSiteFinder to add an adsorbate to a slab.</p>
@@ -335,7 +337,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1684-L1713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1684-L1713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -356,7 +358,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -364,7 +366,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargeBalanceTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_balance_sp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L58-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargeBalanceTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_balance_sp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L58-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This is a transformation that disorders a structure to make it charge
 balanced, given an oxidation state-decorated structure.</p>
@@ -376,7 +378,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L71-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L71-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -392,7 +394,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.CubicSupercellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CubicSupercellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_diagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_90_degrees</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_orthorhombic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1435-L1635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CubicSupercellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_diagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_90_degrees</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_orthorhombic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1435-L1635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that aims to generate a nearly cubic supercell structure
 from a structure.</p>
@@ -429,7 +431,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1492-L1565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1492-L1565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>The algorithm solves for a transformation matrix that makes the
 supercell cubic. The matrix must have integer entries, so entries are
 rounded (in such a way that forces the matrix to be non-singular). From
@@ -452,7 +454,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.check_constraints">
-<span class="sig-name descname"><span class="pre">check_constraints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">length_vecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superstructure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1578-L1595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.check_constraints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_constraints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">length_vecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superstructure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1578-L1595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.check_constraints" title="Link to this definition"></a></dt>
 <dd><p>Check if the supercell constraints are met.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -463,13 +465,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.check_exceptions">
-<span class="sig-name descname"><span class="pre">check_exceptions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">length_vecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1567-L1576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.check_exceptions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_exceptions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">length_vecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1567-L1576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.check_exceptions" title="Link to this definition"></a></dt>
 <dd><p>Check supercell exceptions.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.get_possible_supercell">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_possible_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lat_vecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_sc_lat_vecs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1597-L1635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.get_possible_supercell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_possible_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lat_vecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_sc_lat_vecs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1597-L1635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.get_possible_supercell" title="Link to this definition"></a></dt>
 <dd><p>Get the supercell possible with the set conditions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -482,7 +484,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DisorderOrderedTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_sites_to_merge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1204-L1319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DisorderOrderedTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_sites_to_merge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1204-L1319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Not to be confused with OrderDisorderedTransformation,
 this transformation attempts to obtain a
@@ -500,7 +502,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1223-L1252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1223-L1252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -518,7 +520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -526,7 +528,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DopingTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DopingTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dopant</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_radius_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">inf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">codopant</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_structures_per_enum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allowed_doping_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L937-L1129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DopingTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dopant</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_radius_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">inf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">codopant</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_structures_per_enum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allowed_doping_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L937-L1129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that performs doping of a structure.</p>
 <dl class="field-list simple">
@@ -559,7 +561,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DopingTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L986-L1124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L986-L1124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -579,7 +581,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DopingTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -587,7 +589,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnumerateStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_cell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enum_precision_parameter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_ordered_symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_disordered_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_criteria</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Callable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ewald'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_jobs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L247-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnumerateStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_cell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enum_precision_parameter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_ordered_symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_disordered_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_criteria</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Callable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ewald'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_jobs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L247-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Order a disordered structure using enumlib. For complete orderings, this
 generally produces fewer structures that the OrderDisorderedStructure
@@ -639,7 +641,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L327-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L327-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Get either a single ordered structure or a sequence of all ordered
 structures.</p>
 <dl class="field-list simple">
@@ -666,7 +668,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -674,7 +676,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1322-L1432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1322-L1432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that creates a gb from a bulk structure.</p>
 <dl class="field-list simple">
@@ -737,7 +739,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1406-L1432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1406-L1432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -757,7 +759,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagOrderParameterConstraint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order_parameter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_constraint_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L541-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagOrderParameterConstraint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order_parameter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_constraint_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L541-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This class can be used to supply MagOrderingTransformation
 to just a specific subset of species or sites that satisfy the
@@ -781,7 +783,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint.satisfies_constraint">
-<span class="sig-name descname"><span class="pre">satisfies_constraint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L592-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint.satisfies_constraint" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">satisfies_constraint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L592-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint.satisfies_constraint" title="Link to this definition"></a></dt>
 <dd><p>Check if a periodic site satisfies the constraint.</p>
 </dd></dl>
 
@@ -789,7 +791,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderingTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagOrderingTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mag_species_spin</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order_parameter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L606-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagOrderingTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mag_species_spin</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order_parameter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L606-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation takes a structure and returns a list of collinear
 magnetic orderings. For disordered structures, make an ordered
@@ -818,7 +820,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderingTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L811-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L811-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply MagOrderTransformation to an input structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -842,14 +844,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderingTransformation.determine_min_cell">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">determine_min_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disordered_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L655-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.determine_min_cell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">determine_min_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disordered_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L655-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.determine_min_cell" title="Link to this definition"></a></dt>
 <dd><p>Determine the smallest supercell that is able to enumerate
 the provided structure with the given order parameter.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderingTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -857,7 +859,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MonteCarloRattleTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rattle_std</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L2153-L2220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MonteCarloRattleTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rattle_std</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L2153-L2220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Uses a Monte Carlo rattle procedure to randomly perturb the sites in a
 structure.</p>
@@ -888,7 +890,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L2197-L2217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L2197-L2217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -904,7 +906,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultipleSubstitutionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp_to_replace</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_fraction</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substitution_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_balance_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L152-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultipleSubstitutionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp_to_replace</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_fraction</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substitution_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_balance_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L152-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Perform multiple substitutions on a structure. For example, can do a
 fractional replacement of Ge in LiGePS with a list of species, creating one
@@ -938,7 +940,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L195-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L195-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -957,7 +959,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -965,7 +967,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SQSTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SQSTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_size_and_shell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icet_sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_duplicate_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LLL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-enumeration'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-monte_carlo'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mcsqs'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1882-L2150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SQSTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_size_and_shell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icet_sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_duplicate_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LLL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-enumeration'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-monte_carlo'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mcsqs'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1882-L2150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that creates a special quasi-random structure (SQS)
 from a structure with partial occupancies.</p>
@@ -1013,7 +1015,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SQSTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L2015-L2082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L2015-L2082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply SQS transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1032,7 +1034,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SQSTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1040,7 +1042,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SlabTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1132-L1201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1132-L1201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that creates a slab from a structure.</p>
 <dl class="field-list simple">
@@ -1070,7 +1072,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SlabTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1181-L1201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1181-L1201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1086,7 +1088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstituteSurfaceSiteTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_both_sides</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">range_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_from_surf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1793-L1872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstituteSurfaceSiteTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_both_sides</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">range_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_from_surf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1793-L1872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Use AdsorptionSiteFinder to perform substitution-type doping on the surface
 and returns all possible configurations where one dopant is substituted
@@ -1114,7 +1116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L1837-L1867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L1837-L1867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1135,7 +1137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1143,7 +1145,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionPredictorTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_volumes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L481-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionPredictorTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_volumes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L481-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation takes a structure and uses the structure
 prediction module to find likely site substitutions.</p>
@@ -1158,7 +1160,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L498-L530"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L498-L530"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1177,7 +1179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1185,7 +1187,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SuperTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SuperTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstructures_per_trans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L94-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SuperTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstructures_per_trans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L94-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This is a transformation that is inherently one-to-many. It is constructed
 from a list of transformations and returns one structure for each
@@ -1205,7 +1207,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SuperTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L114-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L114-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1224,7 +1226,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SuperTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1232,7 +1234,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.find_codopant">
-<span class="sig-name descname"><span class="pre">find_codopant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allowed_elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/advanced_transformations.py#L902-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.find_codopant" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_codopant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allowed_elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/advanced_transformations.py#L902-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.find_codopant" title="Link to this definition"></a></dt>
 <dd><p>Find the element from “allowed elements” that (i) possesses the desired
 “oxidation state” and (ii) is closest in ionic radius to the target specie.</p>
 <dl class="field-list simple">
@@ -1262,7 +1264,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 All transformations should inherit the AbstractTransformation ABC.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.AddSitePropertyTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AddSitePropertyTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L471-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.AddSitePropertyTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AddSitePropertyTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L471-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.AddSitePropertyTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Simple transformation to add site properties to a given structure.</p>
 <dl class="field-list simple">
@@ -1272,7 +1274,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.AddSitePropertyTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L481-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.AddSitePropertyTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L481-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.AddSitePropertyTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1289,7 +1291,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.InsertSitesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L28-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.InsertSitesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L28-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.InsertSitesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation substitutes certain sites with certain species.</p>
 <dl class="field-list simple">
@@ -1307,7 +1309,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.InsertSitesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L49-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.InsertSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L49-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.InsertSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1324,7 +1326,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PartialRemoveSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L198-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PartialRemoveSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L198-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Remove fraction of specie from a structure.
 Requires an oxidation state decorated structure for Ewald sum to be
@@ -1372,27 +1374,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_BEST_FIRST">
-<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_COMPLETE">
-<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_ENUMERATE">
-<span class="sig-name descname"><span class="pre">ALGO_ENUMERATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_ENUMERATE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_ENUMERATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_ENUMERATE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_FAST">
-<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L406-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L406-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1418,7 +1420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1426,7 +1428,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RadialSiteDistortionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L497-L575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RadialSiteDistortionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L497-L575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Radially perturbs atoms around a site. Can be used to create spherical distortion due to a
 point defect.</p>
@@ -1448,7 +1450,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L520-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L520-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1462,7 +1464,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Determine if a Transformation is a one-to-many transformation. If a
 Transformation is a one-to-many transformation, the
 apply_transformation method should have a keyword arg
@@ -1472,7 +1474,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.use_multiprocessing">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_multiprocessing</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.use_multiprocessing" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_multiprocessing</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.use_multiprocessing" title="Link to this definition"></a></dt>
 <dd><p>Indicates whether the transformation can be applied by a
 subprocessing pool. This should be overridden to return True for
 transformations that the transmuter can parallelize.</p>
@@ -1482,7 +1484,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RemoveSitesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_to_remove</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L110-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RemoveSitesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_to_remove</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L110-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RemoveSitesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Remove certain sites in a structure.</p>
 <dl class="field-list simple">
@@ -1492,7 +1494,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RemoveSitesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L120-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RemoveSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L120-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RemoveSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1509,7 +1511,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReplaceSiteSpeciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_species_map</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L74-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReplaceSiteSpeciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_species_map</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L74-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation substitutes certain sites with certain species.</p>
 <dl class="field-list simple">
@@ -1524,7 +1526,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L89-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L89-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1541,7 +1543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.TranslateSitesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TranslateSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_to_move</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vector</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector_in_frac_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L138-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TranslateSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_to_move</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vector</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector_in_frac_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L138-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This class translates a set of sites by a certain vector.</p>
 <dl class="field-list simple">
@@ -1560,7 +1562,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.TranslateSitesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L157-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L157-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1575,13 +1577,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.TranslateSitesTransformation.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/site_transformations.py#L191-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/site_transformations.py#L191-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.TranslateSitesTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation" title="pymatgen.transformations.site_transformations.TranslateSitesTransformation"><span class="pre">TranslateSitesTransformation</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation" title="pymatgen.transformations.site_transformations.TranslateSitesTransformation"><span class="pre">TranslateSitesTransformation</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>TranslateSitesTransformation with the reverse translation.</p>
 </dd></dl>
 
@@ -1596,7 +1598,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 All transformations should inherit the AbstractTransformation ABC.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AutoOxiStateDecorationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.015</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L99-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AutoOxiStateDecorationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.015</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L99-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation automatically decorates a structure with oxidation
 states using a bond valence approach.</p>
@@ -1619,7 +1621,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L131-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L131-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1635,7 +1637,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ChargedCellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargedCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L785-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargedCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L785-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>The ChargedCellTransformation applies a charge to a structure (or defect
 object).</p>
@@ -1647,7 +1649,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ChargedCellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L798-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L798-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1661,7 +1663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ChargedCellTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>NotImplementedError.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1674,7 +1676,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ConventionalCellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConventionalCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L628-L656"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ConventionalCellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConventionalCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L628-L656"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ConventionalCellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This class finds the conventional cell of the input structure.</p>
 <dl class="field-list simple">
@@ -1689,7 +1691,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>as the non-right-angle in the unit cell.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ConventionalCellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L643-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ConventionalCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L643-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ConventionalCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Get most primitive cell for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1705,7 +1707,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.DeformStructureTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeformStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L698-L726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeformStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L698-L726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation deforms a structure by a deformation gradient matrix.</p>
 <dl class="field-list simple">
@@ -1715,7 +1717,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.DeformStructureTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L709-L718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L709-L718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1729,7 +1731,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.DeformStructureTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>Inverse Transformation.</p>
 </dd></dl>
 
@@ -1737,7 +1739,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DiscretizeOccupanciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fix_denominator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L729-L782"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DiscretizeOccupanciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fix_denominator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L729-L782"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Discretize the site occupancies in a disordered structure; useful for
 grouping similar structures or as a pre-processing step for order-disorder
@@ -1759,7 +1761,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L755-L779"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L755-L779"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Discretize the site occupancies in the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1778,7 +1780,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrderDisorderedStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrized_structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_oxi_states</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L412-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrderDisorderedStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrized_structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_oxi_states</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L412-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Order a disordered structure. The disordered structure must be oxidation
 state decorated for Ewald sum to be computed. No attempt is made to perform
@@ -1814,22 +1816,22 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_BEST_FIRST">
-<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_COMPLETE">
-<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_FAST">
-<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L459-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L459-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>For this transformation, the apply_transformation method will return
 only the ordered structure with the lowest Ewald energy, to be
 consistent with the method signature of the other transformations.
@@ -1859,13 +1861,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.lowest_energy_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lowest_energy_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.lowest_energy_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lowest_energy_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.lowest_energy_structure" title="Link to this definition"></a></dt>
 <dd><p>Lowest energy structure found.</p>
 </dd></dl>
 
@@ -1873,7 +1875,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxidationStateDecorationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L74-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxidationStateDecorationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L74-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation decorates a structure with oxidation states.</p>
 <dl class="field-list simple">
@@ -1886,7 +1888,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L85-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L85-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1902,13 +1904,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxidationStateRemovalTransformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L143-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxidationStateRemovalTransformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L143-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation removes oxidation states from a structure.</p>
 <p>No arg needed.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L149-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L149-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1924,7 +1926,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PartialRemoveSpecieTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_to_remove</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fraction_to_remove</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L344-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PartialRemoveSpecieTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_to_remove</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fraction_to_remove</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L344-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Remove fraction of specie from a structure.</p>
 <p>Requires an oxidation state decorated structure for Ewald sum to be
@@ -1947,27 +1949,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_BEST_FIRST">
-<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_COMPLETE">
-<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_ENUMERATE">
-<span class="sig-name descname"><span class="pre">ALGO_ENUMERATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_ENUMERATE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_ENUMERATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_ENUMERATE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_FAST">
-<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L375-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L375-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1994,7 +1996,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -2002,7 +2004,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PerturbStructureTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PerturbStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L659-L695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PerturbStructureTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PerturbStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L659-L695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PerturbStructureTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation perturbs a structure by a specified distance in random
 directions. Used for breaking symmetries.</p>
@@ -2020,7 +2022,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PerturbStructureTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L681-L692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PerturbStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L681-L692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PerturbStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2036,7 +2038,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PrimitiveCellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PrimitiveCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L596-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PrimitiveCellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PrimitiveCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L596-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PrimitiveCellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This class finds the primitive cell of the input structure.
 It returns a structure that is not necessarily orthogonalized
@@ -2051,7 +2053,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PrimitiveCellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L612-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PrimitiveCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L612-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PrimitiveCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Get most primitive cell for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2068,7 +2070,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveSpeciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_to_remove</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L316-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveSpeciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_to_remove</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L316-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Remove all occurrences of some species from a structure.</p>
 <dl class="field-list simple">
@@ -2078,7 +2080,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L326-L338"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L326-L338"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2094,7 +2096,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.RotationTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RotationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L33-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RotationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L33-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>The RotationTransformation applies a rotation to a structure.</p>
 <dl class="field-list simple">
@@ -2109,7 +2111,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.RotationTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L49-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L49-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2123,7 +2125,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.RotationTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>Inverse Transformation.</p>
 </dd></dl>
 
@@ -2131,7 +2133,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ScaleToRelaxedTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unrelaxed_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxed_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L820-L882"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ScaleToRelaxedTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unrelaxed_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxed_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L820-L882"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Takes the unrelaxed and relaxed structure and applies its site and volume
 relaxation to a structurally similar structures (e.g. bulk: NaCl and PbTe
@@ -2156,7 +2158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L855-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L855-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of structure with lattice parameters
 and sites scaled to the same degree as the relaxed_structure.</p>
 <dl class="field-list simple">
@@ -2171,7 +2173,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SubstitutionTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L265-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L265-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation substitutes species for one another.</p>
 <dl class="field-list simple">
@@ -2186,7 +2188,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SubstitutionTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L289-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L289-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2200,7 +2202,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SubstitutionTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>Inverse Transformation.</p>
 </dd></dl>
 
@@ -2208,7 +2210,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SupercellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SupercellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L161-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SupercellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L161-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>The SupercellTransformation replicates a unit cell to a supercell.</p>
 <dl class="field-list simple">
@@ -2222,7 +2224,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SupercellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L245-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L245-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2236,7 +2238,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SupercellTransformation.from_boundary_distance">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_boundary_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_boundary_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L192-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.from_boundary_distance" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_boundary_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_boundary_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L192-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.from_boundary_distance" title="Link to this definition"></a></dt>
 <dd><p>Get a SupercellTransformation according to the desired minimum distance between periodic
 boundaries of the resulting supercell.</p>
 <dl class="field-list simple">
@@ -2261,7 +2263,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SupercellTransformation.from_scaling_factors">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_scaling_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scale_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/standard_transformations.py#L175-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.from_scaling_factors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_scaling_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scale_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/standard_transformations.py#L175-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.from_scaling_factors" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get a SupercellTransformation from a simple
 series of three numbers for scaling each lattice vector. Equivalent to
 calling the normal with [[scale_a, 0, 0], [0, scale_b, 0],
@@ -2282,7 +2284,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SupercellTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>NotImplementedError.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2299,12 +2301,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Abstract base class for structure transformations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.transformation_abc.AbstractTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractTransformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/transformation_abc.py#L21-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractTransformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/transformation_abc.py#L21-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract transformation class.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.transformation_abc.AbstractTransformation.apply_transformation">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../transformations/transformation_abc.py#L24-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../transformations/transformation_abc.py#L24-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation to a structure. Depending on whether a
 transformation is one-to-many, there may be an option to return a
 ranked list of structures.</p>
@@ -2334,7 +2336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.transformation_abc.AbstractTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>The inverse transformation if available.
 Otherwise, should return None. Defaults to None, so only need to
 override if applicable.</p>
@@ -2342,7 +2344,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.transformation_abc.AbstractTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Determine if a Transformation is a one-to-many transformation. In that case, the
 apply_transformation method should have a keyword arg “return_ranked_list” which
 allows for the transformed structures to be returned as a ranked list.
@@ -2351,7 +2353,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.transformation_abc.AbstractTransformation.use_multiprocessing">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_multiprocessing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.use_multiprocessing" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_multiprocessing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.use_multiprocessing" title="Link to this definition"></a></dt>
 <dd><p>Indicates whether the transformation can be applied by a
 subprocessing pool. This should be overridden to return True for
 transformations that the transmuter can parallelize.</p>
diff --git a/docs/pymatgen.util.html b/docs/pymatgen.util.html
index 298a1524350..4da6292c3cf 100644
--- a/docs/pymatgen.util.html
+++ b/docs/pymatgen.util.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.util package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.util package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.util.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -258,12 +260,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 numpy for performance.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Simplex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L362-L484"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Simplex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L362-L484"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A generalized simplex object. See <a class="reference external" href="https://wikipedia.org/wiki/Simplex">https://wikipedia.org/wiki/Simplex</a>.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.space_dim">
-<span class="sig-name descname"><span class="pre">space_dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.space_dim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">space_dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.space_dim" title="Link to this definition"></a></dt>
 <dd><p>Dimension of the space. Usually, this is 1 more than the simplex_dim.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -274,7 +276,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.simplex_dim">
-<span class="sig-name descname"><span class="pre">simplex_dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.simplex_dim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">simplex_dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.simplex_dim" title="Link to this definition"></a></dt>
 <dd><p>Dimension of the simplex coordinate space.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -292,7 +294,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.bary_coords">
-<span class="sig-name descname"><span class="pre">bary_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L390-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.bary_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bary_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L390-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.bary_coords" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>point</strong> (<em>ArrayLike</em>) – Point coordinates.</p>
@@ -305,13 +307,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.coords" title="Link to this definition"></a></dt>
 <dd><p>A copy of the vertex coordinates in the simplex.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.in_simplex">
-<span class="sig-name descname"><span class="pre">in_simplex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L416-L431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.in_simplex" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">in_simplex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L416-L431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.in_simplex" title="Link to this definition"></a></dt>
 <dd><p>Check if a point is in the simplex using the standard barycentric
 coordinate system algorithm.</p>
 <p>Taking an arbitrary vertex as an origin, we compute the basis for the
@@ -332,7 +334,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.line_intersection">
-<span class="sig-name descname"><span class="pre">line_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L433-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.line_intersection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">line_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L433-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.line_intersection" title="Link to this definition"></a></dt>
 <dd><p>Compute the intersection points of a line with a simplex.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -350,7 +352,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.point_from_bary_coords">
-<span class="sig-name descname"><span class="pre">point_from_bary_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bary_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L403-L414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.point_from_bary_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">point_from_bary_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bary_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L403-L414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.point_from_bary_coords" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>bary_coords</strong> (<em>ArrayLike</em>) – Barycentric coordinates (d+1, d).</p>
@@ -366,7 +368,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.volume" title="Link to this definition"></a></dt>
 <dd><p>Volume of the simplex.</p>
 </dd></dl>
 
@@ -374,7 +376,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.all_distances">
-<span class="sig-name descname"><span class="pre">all_distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L150-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.all_distances" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L150-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.all_distances" title="Link to this definition"></a></dt>
 <dd><p>Get the distances between two lists of coordinates.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -392,7 +394,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.barycentric_coords">
-<span class="sig-name descname"><span class="pre">barycentric_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">simplex</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L320-L337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.barycentric_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">barycentric_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">simplex</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L320-L337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.barycentric_coords" title="Link to this definition"></a></dt>
 <dd><p>Convert a list of coordinates to barycentric coordinates, given a
 simplex with d+1 points. Only works for d &gt;= 2.</p>
 <dl class="field-list simple">
@@ -411,7 +413,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.coord_list_mapping">
-<span class="sig-name descname"><span class="pre">coord_list_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L82-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.coord_list_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coord_list_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L82-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.coord_list_mapping" title="Link to this definition"></a></dt>
 <dd><p>Get the index mapping from a subset to a superset.
 Subset and superset cannot contain duplicate rows.</p>
 <dl class="field-list simple">
@@ -430,7 +432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.coord_list_mapping_pbc">
-<span class="sig-name descname"><span class="pre">coord_list_mapping_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L105-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.coord_list_mapping_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coord_list_mapping_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L105-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.coord_list_mapping_pbc" title="Link to this definition"></a></dt>
 <dd><p>Get the index mapping from a subset to a superset.
 Superset cannot contain duplicate matching rows.</p>
 <dl class="field-list simple">
@@ -451,7 +453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.find_in_coord_list">
-<span class="sig-name descname"><span class="pre">find_in_coord_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L30-L45"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.find_in_coord_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_in_coord_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L30-L45"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.find_in_coord_list" title="Link to this definition"></a></dt>
 <dd><p>Find the indices of matches of a particular coord in a coord_list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -470,7 +472,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.find_in_coord_list_pbc">
-<span class="sig-name descname"><span class="pre">find_in_coord_list_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L211-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.find_in_coord_list_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_in_coord_list_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L211-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.find_in_coord_list_pbc" title="Link to this definition"></a></dt>
 <dd><p>Get the indices of all points in a fractional coord list that are
 equal to a fractional coord (with a tolerance), taking into account
 periodic boundary conditions.</p>
@@ -492,7 +494,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.get_angle">
-<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'degrees'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'radians'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'degrees'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L340-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.get_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'degrees'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'radians'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'degrees'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L340-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.get_angle" title="Link to this definition"></a></dt>
 <dd><p>Calculate the angle between two vectors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -510,7 +512,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.get_linear_interpolated_value">
-<span class="sig-name descname"><span class="pre">get_linear_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x_values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y_values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L123-L147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.get_linear_interpolated_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_linear_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x_values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y_values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L123-L147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.get_linear_interpolated_value" title="Link to this definition"></a></dt>
 <dd><p>Get an interpolated value by linear interpolation between two values.
 This method is written to avoid dependency on scipy, which causes issues on
 threading servers.</p>
@@ -530,7 +532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.in_coord_list">
-<span class="sig-name descname"><span class="pre">in_coord_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L48-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.in_coord_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">in_coord_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L48-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.in_coord_list" title="Link to this definition"></a></dt>
 <dd><p>Test if a particular coord is within a coord_list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -552,7 +554,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.in_coord_list_pbc">
-<span class="sig-name descname"><span class="pre">in_coord_list_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcoord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L236-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.in_coord_list_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">in_coord_list_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcoord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L236-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.in_coord_list_pbc" title="Link to this definition"></a></dt>
 <dd><p>Test if a particular fractional coord is within a fractional coord_list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -575,7 +577,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.is_coord_subset">
-<span class="sig-name descname"><span class="pre">is_coord_subset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L63-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.is_coord_subset" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_coord_subset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L63-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.is_coord_subset" title="Link to this definition"></a></dt>
 <dd><p>Test if all coords in subset are contained in superset.
 Doesn’t use periodic boundary conditions.</p>
 <dl class="field-list simple">
@@ -597,7 +599,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.is_coord_subset_pbc">
-<span class="sig-name descname"><span class="pre">is_coord_subset_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L252-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.is_coord_subset_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_coord_subset_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L252-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.is_coord_subset_pbc" title="Link to this definition"></a></dt>
 <dd><p>Test if all fractional coords in subset are contained in superset.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -623,7 +625,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.lattice_points_in_supercell">
-<span class="sig-name descname"><span class="pre">lattice_points_in_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L277-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.lattice_points_in_supercell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice_points_in_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L277-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.lattice_points_in_supercell" title="Link to this definition"></a></dt>
 <dd><p>Get the list of points on the original lattice contained in the
 supercell in fractional coordinates (with the supercell basis).
 e.g. [[2,0,0],[0,1,0],[0,0,1]] returns [[0,0,0],[0.5,0,0]].</p>
@@ -639,7 +641,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.pbc_diff">
-<span class="sig-name descname"><span class="pre">pbc_diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L167-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.pbc_diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pbc_diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L167-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.pbc_diff" title="Link to this definition"></a></dt>
 <dd><p>Get the ‘fractional distance’ between two coordinates taking into
 account periodic boundary conditions.</p>
 <dl class="field-list simple">
@@ -664,7 +666,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.pbc_shortest_vectors">
-<span class="sig-name descname"><span class="pre">pbc_shortest_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_d2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/coord.py#L189-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.pbc_shortest_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pbc_shortest_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_d2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/coord.py#L189-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.pbc_shortest_vectors" title="Link to this definition"></a></dt>
 <dd><p>Get the shortest vectors between two lists of coordinates taking into
 account periodic boundary conditions and the lattice.</p>
 <dl class="field-list simple">
@@ -701,7 +703,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 boundary conditions or otherwise.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord_cython.coord_list_mapping_pbc">
-<span class="sig-name descname"><span class="pre">coord_list_mapping_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.coord_list_mapping_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coord_list_mapping_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.coord_list_mapping_pbc" title="Link to this definition"></a></dt>
 <dd><p>Gives the index mapping from a subset to a superset.
 Superset cannot contain duplicate matching rows.</p>
 <dl class="field-list simple">
@@ -721,7 +723,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord_cython.is_coord_subset_pbc">
-<span class="sig-name descname"><span class="pre">is_coord_subset_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.is_coord_subset_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_coord_subset_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.is_coord_subset_pbc" title="Link to this definition"></a></dt>
 <dd><p>Tests if all fractional coords in subset are contained in superset.
 Allows specification of a mask determining pairs that are not
 allowed to match to each other.</p>
@@ -742,7 +744,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord_cython.pbc_shortest_vectors">
-<span class="sig-name descname"><span class="pre">pbc_shortest_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoords1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoords2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_d2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_frac_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.pbc_shortest_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pbc_shortest_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoords1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoords2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_d2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_frac_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.pbc_shortest_vectors" title="Link to this definition"></a></dt>
 <dd><p>Get the shortest vectors between two lists of coordinates taking into
 account periodic boundary conditions and the lattice.</p>
 <dl class="field-list simple">
@@ -788,59 +790,59 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 License:    BSD-2</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.due.BibTeX">
-<span class="sig-name descname"><span class="pre">BibTeX</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.BibTeX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BibTeX</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.BibTeX" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.due.Doi">
-<span class="sig-name descname"><span class="pre">Doi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Doi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Doi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Doi" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InactiveDueCreditCollector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L22-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InactiveDueCreditCollector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L22-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Just a stub at the Collector which would not do anything.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.activate">
-<span class="sig-name descname"><span class="pre">activate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.activate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.activate" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.active">
-<span class="sig-name descname"><span class="pre">active</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/due.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.active" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">active</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/due.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.active" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.add">
-<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.add" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.add" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.cite">
-<span class="sig-name descname"><span class="pre">cite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.cite" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.cite" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.dcite">
-<span class="sig-name descname"><span class="pre">dcite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L28-L34"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.dcite" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dcite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L28-L34"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.dcite" title="Link to this definition"></a></dt>
 <dd><p>If I could cite I would.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.dump">
-<span class="sig-name descname"><span class="pre">dump</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.dump" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dump</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.dump" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.load">
-<span class="sig-name descname"><span class="pre">load</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.load" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">load</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.load" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
@@ -848,13 +850,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.due.Text">
-<span class="sig-name descname"><span class="pre">Text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Text" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Text" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.due.Url">
-<span class="sig-name descname"><span class="pre">Url</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Url" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Url</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Url" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
@@ -899,7 +901,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 For now, only Weisfeiler-Lehman hashing is implemented.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.graph_hashing.weisfeiler_lehman_graph_hash">
-<span class="sig-name descname"><span class="pre">weisfeiler_lehman_graph_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">nx.Graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">digest_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/graph_hashing.py#L76-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.graph_hashing.weisfeiler_lehman_graph_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weisfeiler_lehman_graph_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">nx.Graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">digest_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/graph_hashing.py#L76-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.graph_hashing.weisfeiler_lehman_graph_hash" title="Link to this definition"></a></dt>
 <dd><p>Return Weisfeiler Lehman (WL) graph hash.</p>
 <p>The function iteratively aggregates and hashes neighborhoods of each node.
 After each node’s neighbors are hashed to obtain updated node labels,
@@ -961,7 +963,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes">
-<span class="sig-name descname"><span class="pre">weisfeiler_lehman_subgraph_hashes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">digest_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/graph_hashing.py#L151-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weisfeiler_lehman_subgraph_hashes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">digest_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/graph_hashing.py#L151-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes" title="Link to this definition"></a></dt>
 <dd><p>Return a dictionary of subgraph hashes by node.</p>
 <p>The dictionary is keyed by node to a list of hashes in increasingly
 sized induced subgraphs containing the nodes within 2*k edges
@@ -1051,7 +1053,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides utility classes for io operations.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.io_utils.clean_lines">
-<span class="sig-name descname"><span class="pre">clean_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_empty_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rstrip_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/io_utils.py#L23-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.io_utils.clean_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clean_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_empty_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rstrip_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/io_utils.py#L23-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.io_utils.clean_lines" title="Link to this definition"></a></dt>
 <dd><p>Strips whitespace, carriage returns and empty lines from a list of strings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1071,7 +1073,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.io_utils.micro_pyawk">
-<span class="sig-name descname"><span class="pre">micro_pyawk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">results</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postdebug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/io_utils.py#L51-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.io_utils.micro_pyawk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">micro_pyawk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">results</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postdebug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/io_utils.py#L51-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.io_utils.micro_pyawk" title="Link to this definition"></a></dt>
 <dd><p>Small awk-mimicking search routine.</p>
 <p>‘file’ is file to search through.
 ‘search’ is the “search program”, a list of lists/tuples with 3 elements;
@@ -1104,14 +1106,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides utility functions for getting progress bar with joblib.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.joblib.set_python_warnings">
-<span class="sig-name descname"><span class="pre">set_python_warnings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">warnings</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../../miniconda3/envs/mavrl/lib/python3.11/contextlib.py#L38-L51"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.joblib.set_python_warnings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_python_warnings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">warnings</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../../miniconda3/envs/mavrl/lib/python3.11/contextlib.py#L38-L51"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.joblib.set_python_warnings" title="Link to this definition"></a></dt>
 <dd><p>Context manager to set the PYTHONWARNINGS environment variable to the
 given value. This is useful for preventing spam when using parallel processing.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.joblib.tqdm_joblib">
-<span class="sig-name descname"><span class="pre">tqdm_joblib</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tqdm_object</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tqdm</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../../miniconda3/envs/mavrl/lib/python3.11/contextlib.py#L17-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.joblib.tqdm_joblib" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tqdm_joblib</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tqdm_object</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tqdm</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../../../../../miniconda3/envs/mavrl/lib/python3.11/contextlib.py#L17-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.joblib.tqdm_joblib" title="Link to this definition"></a></dt>
 <dd><p>Context manager to patch joblib to report into tqdm progress bar given
 as argument.</p>
 </dd></dl>
@@ -1122,7 +1124,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Other util functions.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.misc.is_np_dict_equal">
-<span class="sig-name descname"><span class="pre">is_np_dict_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dict1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict2</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">/</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/misc.py#L8-L21"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.misc.is_np_dict_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_np_dict_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dict1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict2</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">/</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/misc.py#L8-L21"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.misc.is_np_dict_equal" title="Link to this definition"></a></dt>
 <dd><p>Compare two dict whose value could be NumPy arrays.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1146,7 +1148,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides utilities for basic math operations.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.num.make_symmetric_matrix_from_upper_tri">
-<span class="sig-name descname"><span class="pre">make_symmetric_matrix_from_upper_tri</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/num.py#L25-L38"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.num.make_symmetric_matrix_from_upper_tri" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_symmetric_matrix_from_upper_tri</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/num.py#L25-L38"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.num.make_symmetric_matrix_from_upper_tri" title="Link to this definition"></a></dt>
 <dd><p>Given a symmetric matrix in upper triangular matrix form as flat array indexes as:
 [A_xx,A_yy,A_zz,A_xy,A_xz,A_yz]
 This will generate the full matrix:
@@ -1155,7 +1157,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.num.round_to_sigfigs">
-<span class="sig-name descname"><span class="pre">round_to_sigfigs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">num</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sig_figs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/num.py#L8-L22"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.num.round_to_sigfigs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">round_to_sigfigs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">num</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sig_figs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/num.py#L8-L22"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.num.round_to_sigfigs" title="Link to this definition"></a></dt>
 <dd><p>Rounds a number rounded to a specific number of significant
 figures instead of to a specific precision.</p>
 </dd></dl>
@@ -1169,13 +1171,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 if installed.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.numba.jit">
-<span class="sig-name descname"><span class="pre">jit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/numba.py#L17-L19"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.numba.jit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">jit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/numba.py#L17-L19"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.numba.jit" title="Link to this definition"></a></dt>
 <dd><p>Replacement for numba.jit when numba is not installed that does nothing.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.numba.njit">
-<span class="sig-name descname"><span class="pre">njit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/numba.py#L13-L15"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.numba.njit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">njit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/numba.py#L13-L15"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.numba.njit" title="Link to this definition"></a></dt>
 <dd><p>Replacement for numba.njit when numba is not installed that does nothing.</p>
 </dd></dl>
 
@@ -1185,7 +1187,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Utilities for generating nicer plots.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.add_fig_kwargs">
-<span class="sig-name descname"><span class="pre">add_fig_kwargs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L651-L742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.add_fig_kwargs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_fig_kwargs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L651-L742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.add_fig_kwargs" title="Link to this definition"></a></dt>
 <dd><p>Decorator that adds keyword arguments for functions returning matplotlib
 figures.</p>
 <p>The function should return either a matplotlib figure or None to signal
@@ -1195,7 +1197,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.format_formula">
-<span class="sig-name descname"><span class="pre">format_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L402-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.format_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">format_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L402-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.format_formula" title="Link to this definition"></a></dt>
 <dd><p>Convert str of chemical formula into
 latex format for labelling purposes.</p>
 <dl class="field-list simple">
@@ -1207,7 +1209,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.get_ax3d_fig">
-<span class="sig-name descname"><span class="pre">get_ax3d_fig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Axes3D</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Figure</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L586-L604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_ax3d_fig" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ax3d_fig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Axes3D</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Figure</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L586-L604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_ax3d_fig" title="Link to this definition"></a></dt>
 <dd><p>Helper function used in plot functions supporting an optional Axes3D
 argument. If ax is None, we build the <cite>matplotlib</cite> figure and create the
 Axes3D else we return the current active figure.</p>
@@ -1229,7 +1231,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.get_ax_fig">
-<span class="sig-name descname"><span class="pre">get_ax_fig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Figure</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L565-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_ax_fig" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ax_fig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Figure</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L565-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_ax_fig" title="Link to this definition"></a></dt>
 <dd><p>Helper function used in plot functions supporting an optional Axes argument.
 If ax is None, we build the <cite>matplotlib</cite> figure and create the Axes else
 we return the current active figure.</p>
@@ -1251,7 +1253,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.get_axarray_fig_plt">
-<span class="sig-name descname"><span class="pre">get_axarray_fig_plt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharex</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">squeeze</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subplot_kw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gridspec_kw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">fig_kw</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L607-L648"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_axarray_fig_plt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_axarray_fig_plt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharex</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">squeeze</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subplot_kw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gridspec_kw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">fig_kw</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L607-L648"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_axarray_fig_plt" title="Link to this definition"></a></dt>
 <dd><p>Helper function used in plot functions that accept an optional array of Axes
 as argument. If ax_array is None, we build the <cite>matplotlib</cite> figure and
 create the array of Axes by calling plt.subplots else we return the
@@ -1270,7 +1272,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.periodic_table_heatmap">
-<span class="sig-name descname"><span class="pre">periodic_table_heatmap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elemental_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbar_label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbar_label_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_plot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'YlOrRd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blank_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'grey'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'white'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_row</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">readable_fontcolor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pymatviz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L206-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.periodic_table_heatmap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">periodic_table_heatmap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elemental_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbar_label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbar_label_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_plot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'YlOrRd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blank_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'grey'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'white'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_row</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">readable_fontcolor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pymatviz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L206-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.periodic_table_heatmap" title="Link to this definition"></a></dt>
 <dd><p>A static method that generates a heat map overlaid on a periodic table.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1318,7 +1320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.pretty_plot">
-<span class="sig-name descname"><span class="pre">pretty_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_cycle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('qualitative',</span> <span class="pre">'Set1_9')</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L28-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pretty_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_cycle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('qualitative',</span> <span class="pre">'Set1_9')</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L28-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a publication quality plot, with nice defaults for font sizes etc.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1344,7 +1346,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.pretty_plot_two_axis">
-<span class="sig-name descname"><span class="pre">pretty_plot_two_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y1label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y2label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">plot_kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L80-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_plot_two_axis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pretty_plot_two_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y1label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y2label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">plot_kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L80-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_plot_two_axis" title="Link to this definition"></a></dt>
 <dd><p>Variant of pretty_plot that does a dual axis plot. Adapted from matplotlib
 examples. Makes it easier to create plots with different axes.</p>
 <dl class="field-list simple">
@@ -1377,7 +1379,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.pretty_polyfit_plot">
-<span class="sig-name descname"><span class="pre">pretty_polyfit_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L173-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_polyfit_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pretty_polyfit_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L173-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_polyfit_plot" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to plot data with trend lines based on polynomial fit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1398,7 +1400,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.van_arkel_triangle">
-<span class="sig-name descname"><span class="pre">van_arkel_triangle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_of_materials</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L429-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.van_arkel_triangle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">van_arkel_triangle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_of_materials</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/plotting.py#L429-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.van_arkel_triangle" title="Link to this definition"></a></dt>
 <dd><p>A static method that generates a binary van Arkel-Ketelaar triangle to
 quantify the ionic, metallic and covalent character of a compound
 by plotting the electronegativity difference (y) vs average (x).
@@ -1441,26 +1443,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes and methods related to the Structure Notation Language (SNL).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Author</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">email</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L110-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Author</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">email</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L110-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>An Author contains two fields: name and email. It is meant to represent
 the author of a Structure or the author of a code that was applied to a Structure.</p>
 <p>Create new instance of Author(name, email)</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L122-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L122-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author.email">
-<span class="sig-name descname"><span class="pre">email</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.email" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">email</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.email" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L126-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L126-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1473,13 +1475,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author.name">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.name" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author.parse_author">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_author</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">author</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L137-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.parse_author" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_author</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">author</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L137-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.parse_author" title="Link to this definition"></a></dt>
 <dd><p>Parse an Author object from either a String, dict, or tuple.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1496,7 +1498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HistoryNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">url</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L56-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HistoryNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">url</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L56-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>A HistoryNode represents a step in the chain of events that lead to a
 Structure. HistoryNodes leave ‘breadcrumbs’ so that you can trace back how
@@ -1508,7 +1510,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>A HistoryNode contains three fields:</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.name">
-<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.name" title="Link to this definition"></a></dt>
 <dd><p>The name of a code or resource that this Structure encountered in its history.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1519,7 +1521,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.url">
-<span class="sig-name descname"><span class="pre">url</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.url" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">url</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.url" title="Link to this definition"></a></dt>
 <dd><p>The URL of that code/resource.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1530,7 +1532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.description">
-<span class="sig-name descname"><span class="pre">description</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">description</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.description" title="Link to this definition"></a></dt>
 <dd><p>A free-form description of how the code/resource is related to the Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1542,19 +1544,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Create new instance of HistoryNode(name, url, description)</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L77-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L77-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L81-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L81-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1567,13 +1569,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.parse_history_node">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_history_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">h_node</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L92-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.parse_history_node" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_history_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">h_node</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L92-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.parse_history_node" title="Link to this definition"></a></dt>
 <dd><p>Parse a History Node object from either a dict or a tuple.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1587,7 +1589,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">url</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">url</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -1595,7 +1597,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.StructureNL">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureNL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct_or_mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">authors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projects</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">references</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remarks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">history</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">created_at</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L162-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureNL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct_or_mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">authors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projects</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">references</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remarks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">history</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">created_at</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L162-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>The Structure Notation Language (SNL, pronounced ‘snail’) is a container for a pymatgen
 Structure/Molecule object with some additional fields for enhanced provenance.</p>
@@ -1638,13 +1640,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.StructureNL.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L261-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L261-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.StructureNL.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L277-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L277-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1657,7 +1659,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.StructureNL.from_structures">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">authors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projects</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">references</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remarks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">histories</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">created_at</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L304-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.from_structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">authors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projects</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">references</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remarks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">histories</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">created_at</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L304-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.from_structures" title="Link to this definition"></a></dt>
 <dd><p>A convenience method for getting a list of StructureNL objects by
 specifying structures and metadata separately. Some of the metadata
 is applied to all of the structures for ease of use.</p>
@@ -1690,7 +1692,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.is_valid_bibtex">
-<span class="sig-name descname"><span class="pre">is_valid_bibtex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reference</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/provenance.py#L38-L53"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.is_valid_bibtex" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_valid_bibtex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reference</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/provenance.py#L38-L53"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.is_valid_bibtex" title="Link to this definition"></a></dt>
 <dd><p>Use pybtex to validate that a reference is in proper BibTeX format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1711,17 +1713,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides utility classes for string operations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Stringify</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L41-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Stringify</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L41-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Mix-in class for string formatting, e.g. superscripting numbers and symbols or superscripting.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify.STRING_MODE">
-<span class="sig-name descname"><span class="pre">STRING_MODE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SUBSCRIPT'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/util/string.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.STRING_MODE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRING_MODE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SUBSCRIPT'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/string.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.STRING_MODE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify.to_html_string">
-<span class="sig-name descname"><span class="pre">to_html_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L70-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_html_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_html_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L70-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_html_string" title="Link to this definition"></a></dt>
 <dd><p>Generate a HTML formatted string. This uses the output from to_latex_string to generate a HTML output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1732,7 +1734,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify.to_latex_string">
-<span class="sig-name descname"><span class="pre">to_latex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L52-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_latex_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_latex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L52-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_latex_string" title="Link to this definition"></a></dt>
 <dd><p>Generate a LaTeX formatted string. The mode is set by the class variable STRING_MODE, which defaults to
 “SUBSCRIPT”. e.g. Fe2O3 is transformed to Fe$_{2}$O$_{3}$. Setting STRING_MODE to “SUPERSCRIPT” creates
 superscript, e.g. Fe2+ becomes Fe^{2+}. The initial string is obtained from the class’s __str__ method.</p>
@@ -1748,14 +1750,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><p>A pretty string representation. By default, the __str__ output is used, but this method can be
 overridden if a different representation from default is desired.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify.to_unicode_string">
-<span class="sig-name descname"><span class="pre">to_unicode_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L84-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_unicode_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_unicode_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L84-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_unicode_string" title="Link to this definition"></a></dt>
 <dd><p>Unicode string with proper sub and superscripts. Note that this works only
 with systems where the sub and superscripts are pure integers.</p>
 </dd></dl>
@@ -1764,7 +1766,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.charge_string">
-<span class="sig-name descname"><span class="pre">charge_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">brackets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_one</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L141-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.charge_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">brackets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_one</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L141-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.charge_string" title="Link to this definition"></a></dt>
 <dd><p>Get a string representing the charge of an Ion. By default, the
 charge is placed in brackets with the sign preceding the magnitude, e.g.
 ‘[+2]’. For uncharged species, the string returned is ‘(aq)’.</p>
@@ -1782,7 +1784,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.disordered_formula">
-<span class="sig-name descname"><span class="pre">disordered_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disordered_struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('x',</span> <span class="pre">'y',</span> <span class="pre">'z')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'plain'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L342-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.disordered_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">disordered_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disordered_struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('x',</span> <span class="pre">'y',</span> <span class="pre">'z')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'plain'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L342-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.disordered_formula" title="Link to this definition"></a></dt>
 <dd><p>Get a formula of a form like AxB1-x (x=0.5)
 for disordered structures. Will only return a
 formula for disordered structures with one
@@ -1810,7 +1812,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.formula_double_format">
-<span class="sig-name descname"><span class="pre">formula_double_format</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">afloat</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_ones</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L122-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.formula_double_format" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">formula_double_format</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">afloat</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_ones</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L122-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.formula_double_format" title="Link to this definition"></a></dt>
 <dd><p>This function is used to make pretty formulas by formatting the amounts.
 Instead of Li1.0 Fe1.0 P1.0 O4.0, you get LiFePO4.</p>
 <dl class="field-list simple">
@@ -1829,7 +1831,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.htmlify">
-<span class="sig-name descname"><span class="pre">htmlify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L184-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.htmlify" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">htmlify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L184-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.htmlify" title="Link to this definition"></a></dt>
 <dd><p>Generate a HTML formatted formula, e.g. Fe2O3 is transformed to
 Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;/sub&gt;3&lt;/sub&gt;.</p>
 <p>Note that Composition now has a to_html_string() method that may
@@ -1843,7 +1845,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.latexify">
-<span class="sig-name descname"><span class="pre">latexify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L163-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.latexify" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">latexify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L163-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.latexify" title="Link to this definition"></a></dt>
 <dd><p>Generate a LaTeX formatted formula. e.g. Fe2O3 is transformed to
 Fe$_{2}$O$_{3}$.</p>
 <p>Note that Composition now has a to_latex_string() method that may
@@ -1863,7 +1865,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.latexify_spacegroup">
-<span class="sig-name descname"><span class="pre">latexify_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spacegroup_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L216-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.latexify_spacegroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">latexify_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spacegroup_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L216-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.latexify_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a latex formatted spacegroup. e.g. P2_1/c is converted to
 P2$_{1}$/c and P-1 is converted to P$\overline{1}$.</p>
 <p>Note that SymmetryGroup now has a to_latex_string() method that may
@@ -1880,7 +1882,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.str_delimited">
-<span class="sig-name descname"><span class="pre">str_delimited</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">results</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delimiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'\t'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L100-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.str_delimited" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">str_delimited</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">results</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delimiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'\t'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L100-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.str_delimited" title="Link to this definition"></a></dt>
 <dd><p>Given a tuple of tuples, generate a delimited string form.
 &gt;&gt;&gt; results = [[“a”, “b”, “c”], [“d”, “e”, “f”], [1, 2, 3]]
 &gt;&gt;&gt; print(str_delimited(results, delimiter=”,”))
@@ -1903,13 +1905,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.stream_has_colors">
-<span class="sig-name descname"><span class="pre">stream_has_colors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.stream_has_colors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">stream_has_colors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.stream_has_colors" title="Link to this definition"></a></dt>
 <dd><p>True if stream supports colors. Python cookbook, #475186.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.transformation_to_string">
-<span class="sig-name descname"><span class="pre">transformation_to_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('x',</span> <span class="pre">'y',</span> <span class="pre">'z')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">','</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L303-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.transformation_to_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transformation_to_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('x',</span> <span class="pre">'y',</span> <span class="pre">'z')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">','</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L303-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.transformation_to_string" title="Link to this definition"></a></dt>
 <dd><p>Convenience method. Given matrix returns string, e.g. x+2y+1/4.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1930,7 +1932,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.unicodeify">
-<span class="sig-name descname"><span class="pre">unicodeify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L197-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unicodeify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L197-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify" title="Link to this definition"></a></dt>
 <dd><p>Generate a formula with unicode subscripts, e.g. Fe2O3 is transformed
 to Fe₂O₃. Does not support formulae with decimal points.</p>
 <p>Note that Composition now has a to_unicode_string() method that may
@@ -1944,7 +1946,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.unicodeify_spacegroup">
-<span class="sig-name descname"><span class="pre">unicodeify_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spacegroup_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L233-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify_spacegroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unicodeify_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spacegroup_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L233-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a unicode formatted spacegroup. e.g. P2$_{1}$/c is converted to
 P2₁/c and P$\overline{1}$ is converted to P̅1.</p>
 <p>Note that SymmetryGroup now has a to_unicode_string() method that
@@ -1961,7 +1963,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.unicodeify_species">
-<span class="sig-name descname"><span class="pre">unicodeify_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_string</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/string.py#L264-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unicodeify_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_string</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/string.py#L264-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify_species" title="Link to this definition"></a></dt>
 <dd><p>Generate a unicode formatted species string, with appropriate
 superscripts for oxidation states.</p>
 <p>Note that Species now has a to_unicode_string() method that
diff --git a/docs/pymatgen.util.testing.html b/docs/pymatgen.util.testing.html
index 446ccef511f..05df916c6f2 100644
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+++ b/docs/pymatgen.util.testing.html
@@ -1,13 +1,15 @@
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-  <title>pymatgen.util.testing package &mdash; pymatgen 2024.10.3 documentation</title>
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-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.util.testing package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
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@@ -35,7 +37,7 @@
             
           </a>
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@@ -92,7 +94,7 @@
 materials science, etc.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PymatgenTest</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">methodName</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'runTest'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/testing/__init__.py#L38-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PymatgenTest</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">methodName</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'runTest'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/testing/__init__.py#L38-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">TestCase</span></code></p>
 <p>Extends unittest.TestCase with several assert methods for array and str comparison.</p>
 <p>Create an instance of the class that will use the named test
@@ -100,12 +102,12 @@
 not have a method with the specified name.</p>
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+<span class="sig-name descname"><span class="pre">TEST_STRUCTURES</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/BaNiO3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/CsCl.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Graphite.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/He_BCC.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/K2O2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/La2CoO4F.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Li10GeP2S12.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Li2O.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Li2O2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Li3V2(PO4)3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/LiFePO4.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/NaFePO4.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Pb2TiZrO6.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Si.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/SiO2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Si_SiO2_Interface.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/Sn.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/SrTiO3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/TiO2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/TlBiSe2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/testing/../structures/VO2.json'):</span> <span class="pre">None}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/util/testing.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.TEST_STRUCTURES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
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 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest.assert_msonable">
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+<span class="sig-name descname"><span class="pre">assert_msonable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MSONable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_is_subclass</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/testing/__init__.py#L137-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.assert_msonable" title="Link to this definition"></a></dt>
 <dd><p>Test if obj is MSONable and verify the contract is fulfilled.</p>
 <p>By default, the method tests whether obj is an instance of MSONable.
 This check can be deactivated by setting test_is_subclass=False.</p>
@@ -113,13 +115,13 @@
 
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 <dd><p>Test if two strings are equal, ignoring things like trailing spaces, etc.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest.get_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/testing/__init__.py#L50-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.get_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/testing/__init__.py#L50-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Lazily load a structure from pymatgen/util/structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -133,7 +135,7 @@
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest.serialize_with_pickle">
-<span class="sig-name descname"><span class="pre">serialize_with_pickle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">protocols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_eq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/testing/__init__.py#L71-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.serialize_with_pickle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">serialize_with_pickle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">protocols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_eq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../util/testing/__init__.py#L71-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.serialize_with_pickle" title="Link to this definition"></a></dt>
 <dd><p>Test whether the object(s) can be serialized and deserialized with
 pickle. This method tries to serialize the objects with pickle and the
 protocols specified in input. Then it deserializes the pickle format
diff --git a/docs/pymatgen.vis.html b/docs/pymatgen.vis.html
index 5fda0e5458d..40a82e6846d 100644
--- a/docs/pymatgen.vis.html
+++ b/docs/pymatgen.vis.html
@@ -1,13 +1,15 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" >
+<html class="writer-html5" lang="en" data-content_root="./">
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.vis package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
-      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
+  <title>pymatgen.vis package &mdash; pymatgen 2024.10.22 documentation</title>
+      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
+      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
+      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
+
+  
     <link rel="canonical" href="https://pymatgen.orgpymatgen.vis.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -15,7 +17,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=13bb8ce4"></script>
+        <script src="assets/documentation_options.js?v=2b050b87"></script>
         <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +37,7 @@
             
           </a>
               <div class="version">
-                2024.10.3
+                2024.10.22
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -154,7 +156,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines generic plotters.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpectrumPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_cycle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('qualitative',</span> <span class="pre">'Set1_9')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/plotters.py#L12-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpectrumPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_cycle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('qualitative',</span> <span class="pre">'Set1_9')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/plotters.py#L12-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot Spectrum objects and subclasses.</p>
 <p>Note that the interface is extremely flexible given that there are many
@@ -189,7 +191,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.add_spectra">
-<span class="sig-name descname"><span class="pre">add_spectra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spectra_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/plotters.py#L72-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spectra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spectra_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/plotters.py#L72-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectra" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of Spectrum, with an optional sorting function for the
 keys.</p>
 <dl class="field-list simple">
@@ -204,7 +206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.add_spectrum">
-<span class="sig-name descname"><span class="pre">add_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/plotters.py#L55-L70"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectrum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/plotters.py#L55-L70"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectrum" title="Link to this definition"></a></dt>
 <dd><p>Adds a Spectrum for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -221,7 +223,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/plotters.py#L85-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/plotters.py#L85-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -236,7 +238,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/plotters.py#L128-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/plotters.py#L128-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -250,7 +252,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/plotters.py#L138-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/plotters.py#L138-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 </dd></dl>
 
@@ -262,7 +264,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Visualization for structures using chemview.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_chemview.quick_view">
-<span class="sig-name descname"><span class="pre">quick_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conventional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_box</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stick_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_chemview.py#L20-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_chemview.quick_view" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">quick_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conventional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_box</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stick_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_chemview.py#L20-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_chemview.quick_view" title="Link to this definition"></a></dt>
 <dd><p>A function to visualize pymatgen Structure objects in jupyter notebook using chemview package.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -289,13 +291,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains classes to wrap Python VTK to make nice molecular plots.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L1165-L1228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L1165-L1228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle" title="pymatgen.vis.structure_vtk.StructureInteractorStyle"><code class="xref py py-class docutils literal notranslate"><span class="pre">StructureInteractorStyle</span></code></a></p>
 <p>Interactor for MultiStructureVis.</p>
 <p>Initialize MultiStructuresInteractorStyle.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle.keyPressEvent">
-<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L1172-L1228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L1172-L1228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
 <dd><p>Key press event.</p>
 </dd></dl>
 
@@ -303,7 +305,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresVis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_color_mapping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_polyhedron</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poly_radii_tol_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">excluded_bonding_elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'looping_type':</span> <span class="pre">'restart',</span> <span class="pre">'number_of_loops':</span> <span class="pre">1,</span> <span class="pre">'time_between_frames':</span> <span class="pre">0.1,</span> <span class="pre">'time_between_loops':</span> <span class="pre">1.0}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L909-L1162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresVis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_color_mapping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_polyhedron</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poly_radii_tol_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">excluded_bonding_elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'looping_type':</span> <span class="pre">'restart',</span> <span class="pre">'number_of_loops':</span> <span class="pre">1,</span> <span class="pre">'time_between_frames':</span> <span class="pre">0.1,</span> <span class="pre">'time_between_loops':</span> <span class="pre">1.0}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L909-L1162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.vis.structure_vtk.StructureVis" title="pymatgen.vis.structure_vtk.StructureVis"><code class="xref py py-class docutils literal notranslate"><span class="pre">StructureVis</span></code></a></p>
 <p>Visualization for multiple structures.</p>
 <dl class="field-list simple">
@@ -333,24 +335,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.DEFAULT_ANIMATED_MOVIE_OPTIONS">
-<span class="sig-name descname"><span class="pre">DEFAULT_ANIMATED_MOVIE_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'looping_type':</span> <span class="pre">'restart',</span> <span class="pre">'number_of_loops':</span> <span class="pre">1,</span> <span class="pre">'time_between_frames':</span> <span class="pre">0.1,</span> <span class="pre">'time_between_loops':</span> <span class="pre">1.0}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/vis/structure_vtk.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.DEFAULT_ANIMATED_MOVIE_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_ANIMATED_MOVIE_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'looping_type':</span> <span class="pre">'restart',</span> <span class="pre">'number_of_loops':</span> <span class="pre">1,</span> <span class="pre">'time_between_frames':</span> <span class="pre">0.1,</span> <span class="pre">'time_between_loops':</span> <span class="pre">1.0}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/vis/structure_vtk.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.DEFAULT_ANIMATED_MOVIE_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.apply_tags">
-<span class="sig-name descname"><span class="pre">apply_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L1016-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.apply_tags" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L1016-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.apply_tags" title="Link to this definition"></a></dt>
 <dd><p>Apply tags.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.display_help">
-<span class="sig-name descname"><span class="pre">display_help</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L1091-L1110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_help" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_help</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L1091-L1110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_help" title="Link to this definition"></a></dt>
 <dd><p>Display the help for various keyboard shortcuts.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.display_info">
-<span class="sig-name descname"><span class="pre">display_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L1138-L1158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L1138-L1158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_info" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>info</strong> (<em>str</em>) – Information.</p>
@@ -360,7 +362,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.display_warning">
-<span class="sig-name descname"><span class="pre">display_warning</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">warning</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L1112-L1132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_warning" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_warning</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">warning</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L1112-L1132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_warning" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>warning</strong> (<em>str</em>) – Warning.</p>
@@ -370,19 +372,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.erase_info">
-<span class="sig-name descname"><span class="pre">erase_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L1160-L1162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">erase_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L1160-L1162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_info" title="Link to this definition"></a></dt>
 <dd><p>Erase all info.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.erase_warning">
-<span class="sig-name descname"><span class="pre">erase_warning</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L1134-L1136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_warning" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">erase_warning</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L1134-L1136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_warning" title="Link to this definition"></a></dt>
 <dd><p>Remove warnings.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.set_animated_movie_options">
-<span class="sig-name descname"><span class="pre">set_animated_movie_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L1077-L1089"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_animated_movie_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_animated_movie_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L1077-L1089"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_animated_movie_options" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>animated_movie_options</strong> (<em>dict</em>) – Options for animated movie.</p>
@@ -392,7 +394,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L1003-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L1003-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Add a structure to the visualizer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -408,7 +410,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.set_structures">
-<span class="sig-name descname"><span class="pre">set_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L968-L1001"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L968-L1001"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structures" title="Link to this definition"></a></dt>
 <dd><p>Add list of structures to the visualizer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -424,31 +426,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L775-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L775-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A custom interactor style for visualizing structures.</p>
 <p>Initialize StructureInteractorStyle.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.keyPressEvent">
-<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L805-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L805-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
 <dd><p>Key press event.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonPressEvent">
-<span class="sig-name descname"><span class="pre">leftButtonPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L786-L789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonPressEvent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">leftButtonPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L786-L789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonPressEvent" title="Link to this definition"></a></dt>
 <dd><p>Left mouse button press event.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonReleaseEvent">
-<span class="sig-name descname"><span class="pre">leftButtonReleaseEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L796-L803"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonReleaseEvent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">leftButtonReleaseEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L796-L803"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonReleaseEvent" title="Link to this definition"></a></dt>
 <dd><p>Left mouse button release event.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.mouseMoveEvent">
-<span class="sig-name descname"><span class="pre">mouseMoveEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L791-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.mouseMoveEvent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mouseMoveEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L791-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.mouseMoveEvent" title="Link to this definition"></a></dt>
 <dd><p>Mouse move event.</p>
 </dd></dl>
 
@@ -456,7 +458,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureVis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_color_mapping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_polyhedron</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poly_radii_tol_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">excluded_bonding_elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L35-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureVis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_color_mapping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_polyhedron</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poly_radii_tol_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">excluded_bonding_elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L35-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Structure visualization using VTK.</p>
 <p>Constructs a Structure Visualization.</p>
@@ -502,7 +504,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_bonds">
-<span class="sig-name descname"><span class="pre">add_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L667-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L667-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_bonds" title="Link to this definition"></a></dt>
 <dd><p>Adds bonds for a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -519,7 +521,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_edges">
-<span class="sig-name descname"><span class="pre">add_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'line'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L630-L665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'line'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L630-L665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_edges" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -534,7 +536,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_faces">
-<span class="sig-name descname"><span class="pre">add_faces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">faces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.35</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L565-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_faces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_faces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">faces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.35</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L565-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_faces" title="Link to this definition"></a></dt>
 <dd><p>Adding face of polygon.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -549,7 +551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_line">
-<span class="sig-name descname"><span class="pre">add_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L405-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_line" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L405-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_line" title="Link to this definition"></a></dt>
 <dd><p>Adds a line.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -565,7 +567,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_partial_sphere">
-<span class="sig-name descname"><span class="pre">add_partial_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">360</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L355-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_partial_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_partial_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">360</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L355-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_partial_sphere" title="Link to this definition"></a></dt>
 <dd><p>Adding a partial sphere (to display partial occupancies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -583,19 +585,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_picker">
-<span class="sig-name descname"><span class="pre">add_picker</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L738-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_picker" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_picker</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L738-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_picker" title="Link to this definition"></a></dt>
 <dd><p>Create a cell picker.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_picker_fixed">
-<span class="sig-name descname"><span class="pre">add_picker_fixed</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L708-L736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_picker_fixed" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_picker_fixed</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L708-L736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_picker_fixed" title="Link to this definition"></a></dt>
 <dd><p>Create a cell picker.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_polyhedron">
-<span class="sig-name descname"><span class="pre">add_polyhedron</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_linewidth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L435-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_polyhedron" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_polyhedron</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_linewidth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L435-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_polyhedron" title="Link to this definition"></a></dt>
 <dd><p>Adds a polyhedron.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -614,7 +616,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_site">
-<span class="sig-name descname"><span class="pre">add_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L316-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L316-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_site" title="Link to this definition"></a></dt>
 <dd><p>Add a site to the render window. The site is displayed as a sphere, the
 color of which is determined based on the element. Partially occupied
 sites are displayed as a single element color, though the site info
@@ -628,7 +630,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_text">
-<span class="sig-name descname"><span class="pre">add_text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">text</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L384-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_text" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">text</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L384-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_text" title="Link to this definition"></a></dt>
 <dd><p>Add text at a coordinate.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -643,7 +645,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_triangle">
-<span class="sig-name descname"><span class="pre">add_triangle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_linewidth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L500-L563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_triangle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_triangle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_linewidth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L500-L563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_triangle" title="Link to this definition"></a></dt>
 <dd><p>Adds a triangular surface between three atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -662,19 +664,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.display_help">
-<span class="sig-name descname"><span class="pre">display_help</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L183-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.display_help" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_help</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L183-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.display_help" title="Link to this definition"></a></dt>
 <dd><p>Display the help for various keyboard shortcuts.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.orthogonalize_structure">
-<span class="sig-name descname"><span class="pre">orthogonalize_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L177-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.orthogonalize_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orthogonalize_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L177-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.orthogonalize_structure" title="Link to this definition"></a></dt>
 <dd><p>Orthogonalize the structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.redraw">
-<span class="sig-name descname"><span class="pre">redraw</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L155-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.redraw" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">redraw</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L155-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.redraw" title="Link to this definition"></a></dt>
 <dd><p>Redraw the render window.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -686,7 +688,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.rotate_view">
-<span class="sig-name descname"><span class="pre">rotate_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis_ind</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L114-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.rotate_view" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis_ind</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L114-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.rotate_view" title="Link to this definition"></a></dt>
 <dd><p>Rotate the camera view.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -700,7 +702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L201-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L201-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Add a structure to the visualizer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -716,13 +718,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L308-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L308-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.show" title="Link to this definition"></a></dt>
 <dd><p>Display the visualizer.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.write_image">
-<span class="sig-name descname"><span class="pre">write_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'image.png'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magnification</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'png'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L131-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.write_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'image.png'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magnification</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'png'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L131-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.write_image" title="Link to this definition"></a></dt>
 <dd><p>Save render window to an image.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -737,7 +739,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.zoom">
-<span class="sig-name descname"><span class="pre">zoom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L302-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.zoom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zoom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L302-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.zoom" title="Link to this definition"></a></dt>
 <dd><p>Zoom the camera view by a factor.</p>
 </dd></dl>
 
@@ -745,7 +747,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.make_movie">
-<span class="sig-name descname"><span class="pre">make_movie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'movie.mp4'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bitrate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'10000k'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quality</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../vis/structure_vtk.py#L858-L906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.make_movie" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_movie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'movie.mp4'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bitrate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'10000k'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quality</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.22/src/pymatgen/core/../vis/structure_vtk.py#L858-L906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.make_movie" title="Link to this definition"></a></dt>
 <dd><p>Generate a movie from a sequence of structures using vtk and ffmpeg.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/pyproject.toml b/pyproject.toml
index 0b47f13418e..7654ea6efca 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -77,7 +77,7 @@ dependencies = [
     # https://numpy.org/devdocs/dev/depending_on_numpy.html#runtime-dependency-version-ranges
     "numpy>=1.25.0,<3",
 ]
-version = "2024.10.27"
+version = "2024.10.29"
 
 [project.urls]
 Homepage = "https://pymatgen.org"
